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PUBCHEM-ZINC06358190

MMsINC code: MMs03684568

Type: Ionized
Formula: C20H25N2O7-
SMILES:   O(C)c1cc(cc(OC)c1O)C1NC(C2C1C(=O)N(C)C2=O)(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C20H26N2O7/c1-9(2)8-20(19(26)27)14-13(17(24)22(3)18(14)25)15(21-20)10-6-11(28-4)16(23)12(7-10)29-5/h6-7,9,13-15,21,23H,8H2,1-5H3,(H,26,27)/p-1/t13-,14-,15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.427 g/mol  logS: -2.94443  SlogP: -0.085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29276  Sterimol/B1: 2.42382  Sterimol/B2: 4.76032  Sterimol/B3: 4.76304
  Sterimol/B4: 8.93863  Sterimol/L: 14.414 
 
 Surface and Volume Properties
  Accessible surface: 622.91  Positive charged surface: 463.145  Negative charged surface: 159.765  Volume: 373.375
  Hydrophobic surface: 441.604  Hydrophilic surface: 181.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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MMs03684567
PUBCHEM-ZINC06358190