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NCID-ZINC01680778

 MMsINC code: MMs02314862
Type: Neutral
Formula: C6H10O4
SMILES:   O(C(C(OC)=O)C)C(=O)C
InChI:   InChI=1/C6H10O4/c1-4(6(8)9-3)10-5(2)7/h4H,1-3H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.74145  SlogP: 0.111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720277  Sterimol/B1: 2.03265  Sterimol/B2: 2.56731  Sterimol/B3: 3.43944
  Sterimol/B4: 5.04799  Sterimol/L: 11.7724 
 
 Surface and Volume Properties
  Accessible surface: 346.217  Positive charged surface: 237.208  Negative charged surface: 109.009  Volume: 138.75
  Hydrophobic surface: 245.208  Hydrophilic surface: 101.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.