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AURORAFEINCHEMIE-ZINC04000361

 MMsINC code: MMs00460598
Type: Ionized
Formula: C20H26N3O6-
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)NC(C(=O)NC(C(C)C)C(=O)[O-])C)c(OC)cc
1
InChI:   InChI=1/C20H27N3O6/c1-10(2)16(20(26)27)22-18(24)11(3)21-19(25)13-9-12-14(28-5)7-8-15(29-6)17(12)23(13)4/h7-11,16H,1-6H3,(H,21,25)(H,22,24)(H,26,27)/p-1/t11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -3.45542  SlogP: 0.5637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355731  Sterimol/B1: 2.91123  Sterimol/B2: 4.36673  Sterimol/B3: 4.7467
  Sterimol/B4: 7.10619  Sterimol/L: 18.6976 
 
 Surface and Volume Properties
  Accessible surface: 694.036  Positive charged surface: 483.815  Negative charged surface: 204.73  Volume: 384.125
  Hydrophobic surface: 499.515  Hydrophilic surface: 194.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00460597
AURORAFEINCHEMIE-ZINC04000361