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IBS-ZINC04023505

 MMsINC code: MMs01874381
Type: Neutral
Formula: C17H32O2
SMILES:   O1CCCCCCCCCCCCCCCCC1=O
InChI:   InChI=1/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.441 g/mol  logS: -6.3022  SlogP: 5.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962869  Sterimol/B1: 2.41789  Sterimol/B2: 3.36802  Sterimol/B3: 5.29373
  Sterimol/B4: 6.75856  Sterimol/L: 12.5873 
 
 Surface and Volume Properties
  Accessible surface: 527.266  Positive charged surface: 426.53  Negative charged surface: 100.736  Volume: 307.75
  Hydrophobic surface: 485.073  Hydrophilic surface: 42.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.