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PUBCHEM-ZINC00391796

 MMsINC code: MMs02672018
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(C)C)C(=O)C(O)C
InChI:   InChI=1/C6H12O3/c1-4(2)9-6(8)5(3)7/h4-5,7H,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.7778  SlogP: 0.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149842  Sterimol/B1: 2.01946  Sterimol/B2: 3.19572  Sterimol/B3: 3.47414
  Sterimol/B4: 4.78664  Sterimol/L: 10.4086 
 
 Surface and Volume Properties
  Accessible surface: 333.525  Positive charged surface: 228.113  Negative charged surface: 105.412  Volume: 135.875
  Hydrophobic surface: 188.744  Hydrophilic surface: 144.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.