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PUBCHEM-ZINC00225072

 MMsINC code: MMs02642292
Type: Ionized
Formula: C12H8NO3-
SMILES:   O=C1C=CN(C=C1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H9NO3/c14-11-5-7-13(8-6-11)10-3-1-9(2-4-10)12(15)16/h1-8H,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.2 g/mol  logS: -2.56747  SlogP: 0.4666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0260954  Sterimol/B1: 2.15764  Sterimol/B2: 2.40146  Sterimol/B3: 2.90994
  Sterimol/B4: 4.68396  Sterimol/L: 13.9776 
 
 Surface and Volume Properties
  Accessible surface: 406.012  Positive charged surface: 170.702  Negative charged surface: 235.31  Volume: 196
  Hydrophobic surface: 265.892  Hydrophilic surface: 140.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02642291
PUBCHEM-ZINC00225072