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ACROSORGANICS-ZINC00395638

 MMsINC code: MMs00007483
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)C(O)(C)C)CC
InChI:   InChI=1/C6H12O3/c1-4-9-5(7)6(2,3)8/h8H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.7778  SlogP: 0.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141923  Sterimol/B1: 3.16858  Sterimol/B2: 3.40643  Sterimol/B3: 3.44601
  Sterimol/B4: 3.64628  Sterimol/L: 10.8082 
 
 Surface and Volume Properties
  Accessible surface: 335.027  Positive charged surface: 231.881  Negative charged surface: 103.146  Volume: 136.5
  Hydrophobic surface: 205.414  Hydrophilic surface: 129.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.