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PUBCHEM-ZINC04228138

 MMsINC code: MMs03104027
Type: Neutral
Formula: C10H15IO
SMILES:   ICC12CCC(CC1=O)C2(C)C
InChI:   InChI=1/C10H15IO/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7H,3-6H2,1-2H3/t7-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.133 g/mol  logS: -3.56633  SlogP: 2.8168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.836432  Sterimol/B1: 2.23435  Sterimol/B2: 2.8051  Sterimol/B3: 4.81776
  Sterimol/B4: 6.23228  Sterimol/L: 9.56965 
 
 Surface and Volume Properties
  Accessible surface: 371.785  Positive charged surface: 199.964  Negative charged surface: 171.822  Volume: 198.375
  Hydrophobic surface: 311.758  Hydrophilic surface: 60.027
 
 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.