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ALFAAESAR-ZINC02037831

 MMsINC code: MMs00022456
Type: Neutral
Formula: C6H10O3
SMILES:   OC(=O)C(C(=O)C)CC
InChI:   InChI=1/C6H10O3/c1-3-5(4(2)7)6(8)9/h5H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.524  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148913  Sterimol/B1: 2.30334  Sterimol/B2: 2.6751  Sterimol/B3: 3.15798
  Sterimol/B4: 5.45151  Sterimol/L: 8.90227 
 
 Surface and Volume Properties
  Accessible surface: 306.636  Positive charged surface: 195.716  Negative charged surface: 110.92  Volume: 126.125
  Hydrophobic surface: 173.826  Hydrophilic surface: 132.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00022457
ALFAAESAR-ZINC02037831