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IBS-ZINC00501466

 MMsINC code: MMs01741466
Type: Neutral
Formula: C10H18O2
SMILES:   O1CCC(CC1(C)C)C(=O)CC
InChI:   InChI=1/C10H18O2/c1-4-9(11)8-5-6-12-10(2,3)7-8/h8H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.23694  SlogP: 2.1707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150731  Sterimol/B1: 3.07349  Sterimol/B2: 3.23497  Sterimol/B3: 3.44003
  Sterimol/B4: 4.96549  Sterimol/L: 12.179 
 
 Surface and Volume Properties
  Accessible surface: 384.313  Positive charged surface: 282.427  Negative charged surface: 101.886  Volume: 186.25
  Hydrophobic surface: 294.043  Hydrophilic surface: 90.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.