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ALFAAESAR-ZINC02572132

 MMsINC code: MMs00023941
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(C)C)CCOC(=O)C
InChI:   InChI=1/C7H14O3/c1-6(2)9-4-5-10-7(3)8/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.80313  SlogP: 0.9745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119916  Sterimol/B1: 2.34063  Sterimol/B2: 2.38888  Sterimol/B3: 4.26431
  Sterimol/B4: 4.79638  Sterimol/L: 11.9691 
 
 Surface and Volume Properties
  Accessible surface: 379.302  Positive charged surface: 272.041  Negative charged surface: 107.261  Volume: 155.125
  Hydrophobic surface: 283.138  Hydrophilic surface: 96.164
 
 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.