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NCID-ZINC05103411

 MMsINC code: MMs02439810
Type: Neutral
Formula: C12H20O
SMILES:   O1CCCC2C3C(CCCC3)C12C
InChI:   InChI=1/C12H20O/c1-12-10-6-3-2-5-9(10)11(12)7-4-8-13-12/h9-11H,2-8H2,1H3/t9-,10+,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -2.88687  SlogP: 2.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.450186  Sterimol/B1: 2.25329  Sterimol/B2: 3.66283  Sterimol/B3: 3.97452
  Sterimol/B4: 6.3929  Sterimol/L: 9.72677 
 
 Surface and Volume Properties
  Accessible surface: 365.477  Positive charged surface: 257.299  Negative charged surface: 63.5292  Volume: 191.25
  Hydrophobic surface: 337.05  Hydrophilic surface: 28.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.