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IBS-ZINC04025748

 MMsINC code: MMs01874773
Type: Neutral
Formula: C18H32O2
SMILES:   O=C1CCCCCCCCC(=O)CCCCCCCC1
InChI:   InChI=1/C18H32O2/c19-17-13-9-5-1-2-6-10-14-18(20)16-12-8-4-3-7-11-15-17/h1-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.452 g/mol  logS: -4.8586  SlogP: 5.3798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109747  Sterimol/B1: 2.86662  Sterimol/B2: 3.76003  Sterimol/B3: 5.80257
  Sterimol/B4: 6.3446  Sterimol/L: 12.2775 
 
 Surface and Volume Properties
  Accessible surface: 550.2  Positive charged surface: 424.835  Negative charged surface: 125.365  Volume: 315.375
  Hydrophobic surface: 492.684  Hydrophilic surface: 57.516
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.