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PUBCHEM-ZINC06036614

 MMsINC code: MMs03506514
Type: Neutral
Formula: C5H10O3
SMILES:   O(C(CO)C)C(=O)C
InChI:   InChI=1/C5H10O3/c1-4(3-6)8-5(2)7/h4,6H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: -0.13074  SlogP: -0.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144673  Sterimol/B1: 2.22817  Sterimol/B2: 2.50521  Sterimol/B3: 3.34932
  Sterimol/B4: 4.62211  Sterimol/L: 9.2126 
 
 Surface and Volume Properties
  Accessible surface: 309.85  Positive charged surface: 217.072  Negative charged surface: 92.7781  Volume: 118.125
  Hydrophobic surface: 200.887  Hydrophilic surface: 108.963
 
 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.