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NCID-ZINC01571222

 MMsINC code: MMs02231392
Type: Neutral
Formula: C14H26O
SMILES:   O=CC1(CCC(CC1)CCCC(C)C)C
InChI:   InChI=1/C14H26O/c1-12(2)5-4-6-13-7-9-14(3,11-15)10-8-13/h11-13H,4-10H2,1-3H3/t13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.361 g/mol  logS: -4.7707  SlogP: 4.2081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760232  Sterimol/B1: 3.25953  Sterimol/B2: 3.35101  Sterimol/B3: 3.66341
  Sterimol/B4: 4.1505  Sterimol/L: 15.0234 
 
 Surface and Volume Properties
  Accessible surface: 466.369  Positive charged surface: 354.418  Negative charged surface: 111.951  Volume: 247.125
  Hydrophobic surface: 362.325  Hydrophilic surface: 104.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.