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PUBCHEM-ZINC06036402

 MMsINC code: MMs03506233
Type: Neutral
Formula: C14H26O
SMILES:   OC(CCCC1C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C14H26O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h10-13,15H,4-9H2,1-3H3/t10-,11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.361 g/mol  logS: -5.19231  SlogP: 3.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116267  Sterimol/B1: 3.44382  Sterimol/B2: 3.62244  Sterimol/B3: 3.83147
  Sterimol/B4: 4.88291  Sterimol/L: 13.5078 
 
 Surface and Volume Properties
  Accessible surface: 457.302  Positive charged surface: 348.498  Negative charged surface: 108.804  Volume: 243
  Hydrophobic surface: 362.053  Hydrophilic surface: 95.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.