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PUBCHEM-ZINC01530551

 MMsINC code: MMs02813363
Type: Neutral
Formula: C6H10O4
SMILES:   OC(CC(=O)C(O)=O)CC
InChI:   InChI=1/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: -0.12609  SlogP: -0.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818748  Sterimol/B1: 2.5192  Sterimol/B2: 3.11383  Sterimol/B3: 3.22067
  Sterimol/B4: 3.3466  Sterimol/L: 11.9375 
 
 Surface and Volume Properties
  Accessible surface: 330.245  Positive charged surface: 210.905  Negative charged surface: 119.34  Volume: 133.125
  Hydrophobic surface: 135.101  Hydrophilic surface: 195.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02813364
PUBCHEM-ZINC01530551