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PUBCHEM-ZINC02014438

 MMsINC code: MMs02851113
Type: Neutral
Formula: C9H20O4
SMILES:   O(C(CO)C)CC(OCC(O)C)C
InChI:   InChI=1/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.255 g/mol  logS: -0.45237  SlogP: 0.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13526  Sterimol/B1: 3.11522  Sterimol/B2: 3.51  Sterimol/B3: 3.98629
  Sterimol/B4: 4.45876  Sterimol/L: 12.4271 
 
 Surface and Volume Properties
  Accessible surface: 440.486  Positive charged surface: 351.042  Negative charged surface: 89.4445  Volume: 203.875
  Hydrophobic surface: 286.466  Hydrophilic surface: 154.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.