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MAYBRIDGE-ZINC00163687

 MMsINC code: MMs02144635
Type: Ionized
Formula: C11H8NO2-
SMILES:   O=C([O-])/C(=C\c1ccc(cc1)C)/C#N
InChI:   InChI=1/C11H9NO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-6H,1H3,(H,13,14)/p-1/b10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.19 g/mol  logS: -2.98143  SlogP: 0.651904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707572  Sterimol/B1: 2.84728  Sterimol/B2: 3.87202  Sterimol/B3: 3.87367
  Sterimol/B4: 4.16994  Sterimol/L: 13.0557 
 
 Surface and Volume Properties
  Accessible surface: 393.501  Positive charged surface: 181.104  Negative charged surface: 212.397  Volume: 183.375
  Hydrophobic surface: 239.22  Hydrophilic surface: 154.281
 
 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:


MMs02144634
MAYBRIDGE-ZINC00163687