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IBS-ZINC04833903

 MMsINC code: MMs01899528
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)C1CCC(CC1C)C
InChI:   InChI=1/C9H16O2/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.47134  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276774  Sterimol/B1: 1.99798  Sterimol/B2: 3.92381  Sterimol/B3: 4.50069
  Sterimol/B4: 4.58516  Sterimol/L: 9.45661 
 
 Surface and Volume Properties
  Accessible surface: 342.256  Positive charged surface: 245.12  Negative charged surface: 97.1365  Volume: 163.375
  Hydrophobic surface: 222.293  Hydrophilic surface: 119.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01899529
IBS-ZINC04833903