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AURORAFEINCHEMIE-ZINC00134083

 MMsINC code: MMs00445910
Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)C(Cc1ccccc1)C#N
InChI:   InChI=1/C10H9NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -1.5496  SlogP: 1.45345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923556  Sterimol/B1: 2.81103  Sterimol/B2: 3.41207  Sterimol/B3: 3.74241
  Sterimol/B4: 4.37828  Sterimol/L: 12.1414 
 
 Surface and Volume Properties
  Accessible surface: 368.325  Positive charged surface: 192.685  Negative charged surface: 175.64  Volume: 170.25
  Hydrophobic surface: 218.755  Hydrophilic surface: 149.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00445911
AURORAFEINCHEMIE-ZINC00134083