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ASINEX-ZINC04992685

 MMsINC code: MMs00424842
Type: Ionized
Formula: C12H10NO3-
SMILES:   o1nc(-c2ccc(cc2)C)c(C(=O)[O-])c1C
InChI:   InChI=1/C12H11NO3/c1-7-3-5-9(6-4-7)11-10(12(14)15)8(2)16-13-11/h3-6H,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.216 g/mol  logS: -3.44357  SlogP: 1.32194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347951  Sterimol/B1: 2.59719  Sterimol/B2: 3.27251  Sterimol/B3: 3.9238
  Sterimol/B4: 4.04725  Sterimol/L: 13.4302 
 
 Surface and Volume Properties
  Accessible surface: 416.627  Positive charged surface: 204.379  Negative charged surface: 212.248  Volume: 202.375
  Hydrophobic surface: 311.551  Hydrophilic surface: 105.076
 
 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:


MMs00424841
ASINEX-ZINC04992685