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PUBCHEM-ZINC04228143

 MMsINC code: MMs03104032
Type: Neutral
Formula: C10H15IO
SMILES:   ICC1(C2CC(=O)C1(CC2)C)C
InChI:   InChI=1/C10H15IO/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3/t7-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.133 g/mol  logS: -2.93943  SlogP: 2.8168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.818027  Sterimol/B1: 2.35349  Sterimol/B2: 3.80182  Sterimol/B3: 4.09075
  Sterimol/B4: 7.21334  Sterimol/L: 8.995 
 
 Surface and Volume Properties
  Accessible surface: 371.202  Positive charged surface: 187.605  Negative charged surface: 183.597  Volume: 197
  Hydrophobic surface: 300.514  Hydrophilic surface: 70.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.