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APOLLO-ZINC02559206

 MMsINC code: MMs00053649
Type: Neutral
Formula: C10H7NO
SMILES:   OCC#Cc1ccc(cc1)C#N
InChI:   InChI=1/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,7H2

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Potential Energy
Epot(MMFF94)=23.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.172 g/mol  logS: -2.43507  SlogP: 0.902092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00821342  Sterimol/B1: 2.37426  Sterimol/B2: 2.37584  Sterimol/B3: 2.44897
  Sterimol/B4: 4.94129  Sterimol/L: 14.1694 
 
 Surface and Volume Properties
  Accessible surface: 381.385  Positive charged surface: 203.279  Negative charged surface: 178.106  Volume: 161.375
  Hydrophobic surface: 210.989  Hydrophilic surface: 170.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.