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PUBCHEM-ZINC05762248

 MMsINC code: MMs03375604
Type: Neutral
Formula: C14H24O
SMILES:   O=C1CC2C(CC1(C)C)C(CCC2)(C)C
InChI:   InChI=1/C14H24O/c1-13(2)7-5-6-10-8-12(15)14(3,4)9-11(10)13/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -4.14615  SlogP: 3.818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251958  Sterimol/B1: 1.969  Sterimol/B2: 3.26787  Sterimol/B3: 4.94137
  Sterimol/B4: 5.65823  Sterimol/L: 11.0442 
 
 Surface and Volume Properties
  Accessible surface: 410.69  Positive charged surface: 287.553  Negative charged surface: 123.137  Volume: 233.5
  Hydrophobic surface: 313.002  Hydrophilic surface: 97.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.