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ALFAAESAR-ZINC02572615

 MMsINC code: MMs00023981
Type: Neutral
Formula: C5H10O3
SMILES:   O(C(C)C)C(OC)=O
InChI:   InChI=1/C5H10O3/c1-4(2)8-5(6)7-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.94064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.132 g/mol  logS: -0.72995  SlogP: 1.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755948  Sterimol/B1: 2.18795  Sterimol/B2: 2.54444  Sterimol/B3: 2.93096
  Sterimol/B4: 4.89343  Sterimol/L: 10.553 
 
 Surface and Volume Properties
  Accessible surface: 310.515  Positive charged surface: 228.365  Negative charged surface: 82.1502  Volume: 119.625
  Hydrophobic surface: 211.953  Hydrophilic surface: 98.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.