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PUBCHEM-ZINC02136035

 MMsINC code: MMs02875198
Type: Neutral
Formula: C16H15NO
SMILES:   OCCCc1cc(ccc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C16H15NO/c17-12-14-5-2-8-16(11-14)15-7-1-4-13(10-15)6-3-9-18/h1-2,4-5,7-8,10-11,18H,3,6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.302 g/mol  logS: -4.19645  SlogP: 3.15015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332433  Sterimol/B1: 2.55167  Sterimol/B2: 2.90099  Sterimol/B3: 3.21772
  Sterimol/B4: 7.60182  Sterimol/L: 16.2849 
 
 Surface and Volume Properties
  Accessible surface: 498.284  Positive charged surface: 279.183  Negative charged surface: 208.03  Volume: 250
  Hydrophobic surface: 365.211  Hydrophilic surface: 133.073
 
 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.