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NCID-ZINC04538291

 MMsINC code: MMs02390784
Type: Neutral
Formula: C13H22O
SMILES:   OC1C23C(C(CC2)C1C)CC(CC3)C
InChI:   InChI=1/C13H22O/c1-8-3-5-13-6-4-10(11(13)7-8)9(2)12(13)14/h8-12,14H,3-7H2,1-2H3/t8-,9-,10+,11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.32125  SlogP: 2.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325468  Sterimol/B1: 3.16397  Sterimol/B2: 3.41955  Sterimol/B3: 4.17326
  Sterimol/B4: 4.63693  Sterimol/L: 10.786 
 
 Surface and Volume Properties
  Accessible surface: 380.563  Positive charged surface: 295.819  Negative charged surface: 84.7441  Volume: 210.375
  Hydrophobic surface: 313.758  Hydrophilic surface: 66.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.