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PUBCHEM-ZINC05821256

 MMsINC code: MMs03400288
Type: Neutral
Formula: C17H27NO
SMILES:   O(CC)C1(CCN(CC1)CCCC)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-3-5-13-18-14-11-17(12-15-18,19-4-2)16-9-7-6-8-10-16/h6-10H,3-5,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.32276  SlogP: 4.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932809  Sterimol/B1: 2.81718  Sterimol/B2: 4.03051  Sterimol/B3: 4.56562
  Sterimol/B4: 6.39287  Sterimol/L: 16.235 
 
 Surface and Volume Properties
  Accessible surface: 533.875  Positive charged surface: 397.289  Negative charged surface: 136.586  Volume: 292.875
  Hydrophobic surface: 484.78  Hydrophilic surface: 49.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03400289
PUBCHEM-ZINC05821256