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PUBCHEM-ZINC03874357

MMsINC code: MMs03082314

Type: Ionized
Formula: C23H31N4O8-
SMILES:   Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CC(=O)[O
-])C=O)C
InChI:   InChI=1/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/p-1/t13-,16-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.7063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.521 g/mol  logS: -2.98432  SlogP: -2.09143  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137724  Sterimol/B1: 2.37355  Sterimol/B2: 3.60814  Sterimol/B3: 7.91211
  Sterimol/B4: 9.48936  Sterimol/L: 18.2493 
 
 Surface and Volume Properties
  Accessible surface: 808.643  Positive charged surface: 478.994  Negative charged surface: 329.649  Volume: 461.125
  Hydrophobic surface: 463.063  Hydrophilic surface: 345.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Parent related molecule:


MMs03082313
PUBCHEM-ZINC03874357