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NCID-ZINC00389668

 MMsINC code: MMs02214661
Type: Neutral
Formula: C7H10O4
SMILES:   O1C(CCC1=O)C(OCC)=O
InChI:   InChI=1/C7H10O4/c1-2-10-7(9)5-3-4-6(8)11-5/h5H,2-4H2,1H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=18.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.96662  SlogP: 0.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683944  Sterimol/B1: 2.68684  Sterimol/B2: 2.95253  Sterimol/B3: 3.06277
  Sterimol/B4: 3.99678  Sterimol/L: 12.2433 
 
 Surface and Volume Properties
  Accessible surface: 352.072  Positive charged surface: 230.274  Negative charged surface: 121.798  Volume: 144.75
  Hydrophobic surface: 218.138  Hydrophilic surface: 133.934
 
 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.