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ACROSORGANICS-ZINC00391797

 MMsINC code: MMs00007300
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1405 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: 0.0908349  Sterimol/B1: 2.39215  Sterimol/B2: 2.55775  Sterimol/B3: 3.3631
  Sterimol/B4: 4.79846  Sterimol/L: 10.101 
 
 Surface and Volume Properties
  Accessible surface: 334.014  Positive charged surface: 226.81  Negative charged surface: 107.203  Volume: 135.125
  Hydrophobic surface: 191.435  Hydrophilic surface: 142.579
 
 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.