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OTAVA-ZINC03893705

 MMsINC code: MMs02582090
Type: Ionized
Formula: C17H19N2O4-
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)C1CC(=CCC1C(=O)[O-])C
InChI:   InChI=1/C17H20N2O4/c1-10-3-8-14(17(22)23)15(9-10)16(21)19-13-6-4-12(5-7-13)18-11(2)20/h3-7,14-15H,8-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.349 g/mol  logS: -2.31457  SlogP: 1.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457135  Sterimol/B1: 2.30927  Sterimol/B2: 3.55315  Sterimol/B3: 3.63757
  Sterimol/B4: 7.93044  Sterimol/L: 17.0284 
 
 Surface and Volume Properties
  Accessible surface: 560.073  Positive charged surface: 334.162  Negative charged surface: 225.911  Volume: 298.75
  Hydrophobic surface: 406.089  Hydrophilic surface: 153.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02582089
OTAVA-ZINC03893705