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ACROSORGANICS-ZINC01648161

 MMsINC code: MMs00010171
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)C)CCOCC
InChI:   InChI=1/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.47592  SlogP: 0.586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686688  Sterimol/B1: 2.37229  Sterimol/B2: 2.57056  Sterimol/B3: 3.2074
  Sterimol/B4: 4.91153  Sterimol/L: 11.6647 
 
 Surface and Volume Properties
  Accessible surface: 358.441  Positive charged surface: 268.118  Negative charged surface: 90.3237  Volume: 137.625
  Hydrophobic surface: 281.835  Hydrophilic surface: 76.606
 
 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.