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OTAVA-ZINC06055526

 MMsINC code: MMs02604916
Type: Ionized
Formula: C11H10NO3-
SMILES:   O=C(Nc1cc(ccc1)C)\C=C/C(=O)[O-]
InChI:   InChI=1/C11H11NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/p-1/b6-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.92681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.205 g/mol  logS: -2.823  SlogP: 0.23962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00738074  Sterimol/B1: 2.12751  Sterimol/B2: 2.5197  Sterimol/B3: 2.84485
  Sterimol/B4: 6.11753  Sterimol/L: 12.4122 
 
 Surface and Volume Properties
  Accessible surface: 412.131  Positive charged surface: 205.584  Negative charged surface: 206.547  Volume: 192.625
  Hydrophobic surface: 275.922  Hydrophilic surface: 136.209
 
 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:


MMs02604915
OTAVA-ZINC06055526