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NCID-ZINC01727218

 MMsINC code: MMs02350830
Type: Neutral
Formula: C9H13IO
SMILES:   IC12CC(CC1)C(C)(C)C2=O
InChI:   InChI=1/C9H13IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6H,3-5H2,1-2H3/t6-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.106 g/mol  logS: -2.99494  SlogP: 2.9891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.447128  Sterimol/B1: 2.26512  Sterimol/B2: 3.56577  Sterimol/B3: 4.09472
  Sterimol/B4: 5.84543  Sterimol/L: 9.24583 
 
 Surface and Volume Properties
  Accessible surface: 357.303  Positive charged surface: 178.807  Negative charged surface: 178.496  Volume: 181.75
  Hydrophobic surface: 296.247  Hydrophilic surface: 61.056
 
 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.