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PUBCHEM-ZINC02002578

 MMsINC code: MMs02844360
Type: Neutral
Formula: C7H16O3
SMILES:   O(C(COC)C)C(CO)C
InChI:   InChI=1/C7H16O3/c1-6(4-8)10-7(2)5-9-3/h6-8H,4-5H2,1-3H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.202 g/mol  logS: -0.3277  SlogP: 0.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129846  Sterimol/B1: 2.5114  Sterimol/B2: 3.02081  Sterimol/B3: 3.61111
  Sterimol/B4: 4.95524  Sterimol/L: 10.8845 
 
 Surface and Volume Properties
  Accessible surface: 373.266  Positive charged surface: 314.204  Negative charged surface: 59.0617  Volume: 162
  Hydrophobic surface: 280.421  Hydrophilic surface: 92.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.