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PUBCHEM-ZINC02556365

 MMsINC code: MMs02900469
Type: Neutral
Formula: C15H26O
SMILES:   OC(C)(C)C1CC2(CC1)C(CCC=C2C)C
InChI:   InChI=1/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -3.85693  SlogP: 3.92  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262457  Sterimol/B1: 2.45943  Sterimol/B2: 2.98166  Sterimol/B3: 5.22978
  Sterimol/B4: 5.57203  Sterimol/L: 12.2003 
 
 Surface and Volume Properties
  Accessible surface: 442.018  Positive charged surface: 320.992  Negative charged surface: 121.027  Volume: 252
  Hydrophobic surface: 345.712  Hydrophilic surface: 96.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.