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PUBCHEM-ZINC05457567

 MMsINC code: MMs03275378
Type: Neutral
Formula: C15H26O
SMILES:   OC1(CCC(=CC1)C)C(CCC=C(C)C)C
InChI:   InChI=1/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -2.92328  SlogP: 4.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864112  Sterimol/B1: 2.61445  Sterimol/B2: 3.30995  Sterimol/B3: 3.90426
  Sterimol/B4: 5.10815  Sterimol/L: 15.657 
 
 Surface and Volume Properties
  Accessible surface: 491.317  Positive charged surface: 344.698  Negative charged surface: 146.619  Volume: 257.5
  Hydrophobic surface: 419  Hydrophilic surface: 72.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.