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ACROSORGANICS-ZINC02242689

 MMsINC code: MMs00013245
Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)c1cc(ccc1)C(C#N)C
InChI:   InChI=1/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -1.96845  SlogP: 2.01188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104397  Sterimol/B1: 2.38441  Sterimol/B2: 3.49121  Sterimol/B3: 4.94292
  Sterimol/B4: 5.32676  Sterimol/L: 11.5624 
 
 Surface and Volume Properties
  Accessible surface: 375.022  Positive charged surface: 202.596  Negative charged surface: 172.426  Volume: 170.125
  Hydrophobic surface: 189.425  Hydrophilic surface: 185.597
 
 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


MMs00013246
ACROSORGANICS-ZINC02242689