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NCID-ZINC01736012

 MMsINC code: MMs02357716
Type: Neutral
Formula: C6H10O4
SMILES:   O(C(=O)C)CC(OCC)=O
InChI:   InChI=1/C6H10O4/c1-3-9-6(8)4-10-5(2)7/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.74145  SlogP: 0.1126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294349  Sterimol/B1: 2.37505  Sterimol/B2: 2.37516  Sterimol/B3: 3.06981
  Sterimol/B4: 3.45944  Sterimol/L: 12.9413 
 
 Surface and Volume Properties
  Accessible surface: 357.375  Positive charged surface: 242.155  Negative charged surface: 115.22  Volume: 137.875
  Hydrophobic surface: 238.859  Hydrophilic surface: 118.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.