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PUBCHEM-ZINC05467192

 MMsINC code: MMs03278078
Type: Neutral
Formula: C15H21NO
SMILES:   O1C(C)C(CN=C1c1ccccc1)CCCC
InChI:   InChI=1/C15H21NO/c1-3-4-8-14-11-16-15(17-12(14)2)13-9-6-5-7-10-13/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -4.28663  SlogP: 3.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322171  Sterimol/B1: 2.57131  Sterimol/B2: 2.99842  Sterimol/B3: 3.48802
  Sterimol/B4: 6.34969  Sterimol/L: 16.6654 
 
 Surface and Volume Properties
  Accessible surface: 503.209  Positive charged surface: 351.56  Negative charged surface: 151.649  Volume: 253.5
  Hydrophobic surface: 440.24  Hydrophilic surface: 62.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.