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PUBCHEM-ZINC04798952

 MMsINC code: MMs03173126
Type: Ionized
Formula: C10H8NO3-
SMILES:   Oc1ccccc1CC(C#N)C(=O)[O-]
InChI:   InChI=1/C10H9NO3/c11-6-8(10(13)14)5-7-3-1-2-4-9(7)12/h1-4,8,12H,5H2,(H,13,14)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.04599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -1.4481  SlogP: -0.175646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11146  Sterimol/B1: 2.58603  Sterimol/B2: 3.41332  Sterimol/B3: 3.4245
  Sterimol/B4: 5.18895  Sterimol/L: 11.9513 
 
 Surface and Volume Properties
  Accessible surface: 368.825  Positive charged surface: 168.513  Negative charged surface: 200.312  Volume: 173.5
  Hydrophobic surface: 205.089  Hydrophilic surface: 163.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03173125
PUBCHEM-ZINC04798952