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PUBCHEM-ZINC02033740

 MMsINC code: MMs02860165
Type: Neutral
Formula: C15H23NO
SMILES:   O(C(CN1CCCCC1)c1ccccc1)CC
InChI:   InChI=1/C15H23NO/c1-2-17-15(14-9-5-3-6-10-14)13-16-11-7-4-8-12-16/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.48033  SlogP: 3.3456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199036  Sterimol/B1: 2.45873  Sterimol/B2: 3.6608  Sterimol/B3: 3.82104
  Sterimol/B4: 8.97608  Sterimol/L: 12.8797 
 
 Surface and Volume Properties
  Accessible surface: 492.547  Positive charged surface: 371.66  Negative charged surface: 120.888  Volume: 260.75
  Hydrophobic surface: 468.527  Hydrophilic surface: 24.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02860166
PUBCHEM-ZINC02033740