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NCID-ZINC01729180

 MMsINC code: MMs02352313
Type: Neutral
Formula: C6H10O3
SMILES:   O(C(=O)C(C(=O)C)C)C
InChI:   InChI=1/C6H10O3/c1-4(5(2)7)6(8)9-3/h4H,1-3H3/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=16.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.42111  SlogP: 0.3845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938043  Sterimol/B1: 2.11244  Sterimol/B2: 2.79541  Sterimol/B3: 3.12091
  Sterimol/B4: 4.82554  Sterimol/L: 10.672 
 
 Surface and Volume Properties
  Accessible surface: 322.44  Positive charged surface: 229.747  Negative charged surface: 92.6931  Volume: 130.125
  Hydrophobic surface: 238.928  Hydrophilic surface: 83.512
 
 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.