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PUBCHEM-ZINC02048660

 MMsINC code: MMs02865868
Type: Neutral
Formula: C10H22O3
SMILES:   O(CC(O)COCC)CCC(C)C
InChI:   InChI=1/C10H22O3/c1-4-12-7-10(11)8-13-6-5-9(2)3/h9-11H,4-8H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.283 g/mol  logS: -1.55991  SlogP: 1.4465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366192  Sterimol/B1: 2.56296  Sterimol/B2: 3.31781  Sterimol/B3: 3.64365
  Sterimol/B4: 3.72703  Sterimol/L: 16.9369 
 
 Surface and Volume Properties
  Accessible surface: 478.778  Positive charged surface: 378.89  Negative charged surface: 99.8879  Volume: 213.625
  Hydrophobic surface: 357.34  Hydrophilic surface: 121.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.