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ACROSORGANICS-ZINC00164685

 MMsINC code: MMs00006249
Type: Neutral
Formula: C5H10O3
SMILES:   O(C(=O)CC(O)C)C
InChI:   InChI=1/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.40061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: -0.0053  SlogP: -0.0697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687956  Sterimol/B1: 2.63506  Sterimol/B2: 2.66766  Sterimol/B3: 2.82695
  Sterimol/B4: 3.80418  Sterimol/L: 10.7817 
 
 Surface and Volume Properties
  Accessible surface: 306.736  Positive charged surface: 234.902  Negative charged surface: 71.8339  Volume: 118.25
  Hydrophobic surface: 201.444  Hydrophilic surface: 105.292
 
 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.