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PUBCHEM-ZINC00391423

 MMsINC code: MMs02671926
Type: Neutral
Formula: C7H12O3
SMILES:   O(C(=O)C(C(=O)CC)C)C
InChI:   InChI=1/C7H12O3/c1-4-6(8)5(2)7(9)10-3/h5H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.62288  SlogP: 0.7746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787567  Sterimol/B1: 2.53628  Sterimol/B2: 2.75797  Sterimol/B3: 3.21679
  Sterimol/B4: 4.7554  Sterimol/L: 12.0676 
 
 Surface and Volume Properties
  Accessible surface: 347.774  Positive charged surface: 258.029  Negative charged surface: 89.7446  Volume: 148.125
  Hydrophobic surface: 251.311  Hydrophilic surface: 96.463
 
 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.