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PUBCHEM-ZINC06403360

 MMsINC code: MMs03707973
Type: Neutral
Formula: C10H16O3
SMILES:   O=C1CCC(CC1C(OCC)=O)C
InChI:   InChI=1/C10H16O3/c1-3-13-10(12)8-6-7(2)4-5-9(8)11/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.87849  SlogP: 1.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609434  Sterimol/B1: 2.85915  Sterimol/B2: 3.10815  Sterimol/B3: 3.9304
  Sterimol/B4: 4.12445  Sterimol/L: 13.351 
 
 Surface and Volume Properties
  Accessible surface: 400.874  Positive charged surface: 289.672  Negative charged surface: 111.201  Volume: 186.875
  Hydrophobic surface: 293.465  Hydrophilic surface: 107.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.