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NCID-ZINC05085417

 MMsINC code: MMs02438822
Type: Neutral
Formula: C9H15IO
SMILES:   IC12CC(CC1)C(C)(C)C2O
InChI:   InChI=1/C9H15IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6-7,11H,3-5H2,1-2H3/t6-,7+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.122 g/mol  logS: -2.7809  SlogP: 2.7809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.503564  Sterimol/B1: 2.78854  Sterimol/B2: 4.01416  Sterimol/B3: 4.26558
  Sterimol/B4: 4.37725  Sterimol/L: 9.2252 
 
 Surface and Volume Properties
  Accessible surface: 358.528  Positive charged surface: 207.098  Negative charged surface: 151.43  Volume: 188.125
  Hydrophobic surface: 298.115  Hydrophilic surface: 60.413
 
 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.