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NCID-ZINC01843193

 MMsINC code: MMs02371074
Type: Ionized
Formula: C11H10NO3-
SMILES:   O=C(NCC=C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C11H11NO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h2-6H,1,7H2,(H,12,13)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.205 g/mol  logS: -2.25709  SlogP: -0.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665114  Sterimol/B1: 2.43292  Sterimol/B2: 3.21268  Sterimol/B3: 3.79843
  Sterimol/B4: 5.8341  Sterimol/L: 12.6162 
 
 Surface and Volume Properties
  Accessible surface: 405.859  Positive charged surface: 209.463  Negative charged surface: 196.396  Volume: 193.125
  Hydrophobic surface: 244.575  Hydrophilic surface: 161.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02371073
NCID-ZINC01843193