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NCID-ZINC01577482

 MMsINC code: MMs02235693
Type: Neutral
Formula: C12H22O
SMILES:   O=C1CCC(CC1)CCCCCC
InChI:   InChI=1/C12H22O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h11H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.84465  SlogP: 3.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498432  Sterimol/B1: 2.83375  Sterimol/B2: 3.21488  Sterimol/B3: 3.52306
  Sterimol/B4: 4.27135  Sterimol/L: 15.2882 
 
 Surface and Volume Properties
  Accessible surface: 442.106  Positive charged surface: 331.72  Negative charged surface: 110.386  Volume: 213.125
  Hydrophobic surface: 373.464  Hydrophilic surface: 68.642
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.