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AURORAFEINCHEMIE-ZINC04000243

 MMsINC code: MMs00460509
Type: Ionized
Formula: C20H19N2O5-
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)NC(C(=O)[O-])c2ccccc2)c(OC)cc1
InChI:   InChI=1/C20H20N2O5/c1-22-14(11-13-15(26-2)9-10-16(27-3)18(13)22)19(23)21-17(20(24)25)12-7-5-4-6-8-12/h4-11,17H,1-3H3,(H,21,23)(H,24,25)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.381 g/mol  logS: -3.99279  SlogP: 1.8712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986935  Sterimol/B1: 2.40009  Sterimol/B2: 4.53522  Sterimol/B3: 4.99121
  Sterimol/B4: 9.35548  Sterimol/L: 15.4501 
 
 Surface and Volume Properties
  Accessible surface: 628.974  Positive charged surface: 410.175  Negative charged surface: 213.365  Volume: 346
  Hydrophobic surface: 510.763  Hydrophilic surface: 118.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00460508
AURORAFEINCHEMIE-ZINC04000243