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ACROSORGANICS-ZINC02534762

 MMsINC code: MMs00013994
Type: Neutral
Formula: C7H12O3
SMILES:   O(C(=O)C(=O)C(C)C)CC
InChI:   InChI=1/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -1.06817  SlogP: 0.7746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694132  Sterimol/B1: 2.70398  Sterimol/B2: 3.08756  Sterimol/B3: 3.20934
  Sterimol/B4: 3.85272  Sterimol/L: 12.0836 
 
 Surface and Volume Properties
  Accessible surface: 352.826  Positive charged surface: 236.803  Negative charged surface: 116.023  Volume: 147.125
  Hydrophobic surface: 220.601  Hydrophilic surface: 132.225
 
 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.