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PUBCHEM-ZINC05158038

 MMsINC code: MMs03214365
Type: Ionized
Formula: C11H10NO3-
SMILES:   O=C(NCC(=O)[O-])c1ccc(cc1)C=C
InChI:   InChI=1/C11H11NO3/c1-2-8-3-5-9(6-4-8)11(15)12-7-10(13)14/h2-6H,1,7H2,(H,12,15)(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.205 g/mol  logS: -2.88399  SlogP: -0.1907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171003  Sterimol/B1: 2.097  Sterimol/B2: 2.79193  Sterimol/B3: 2.85853
  Sterimol/B4: 5.41432  Sterimol/L: 14.9108 
 
 Surface and Volume Properties
  Accessible surface: 418.491  Positive charged surface: 211.576  Negative charged surface: 206.914  Volume: 195.75
  Hydrophobic surface: 244.062  Hydrophilic surface: 174.429
 
 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:


MMs03214364
PUBCHEM-ZINC05158038