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NCID-ZINC01707048

 MMsINC code: MMs02335393
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C)CCC(OC)C
InChI:   InChI=1/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.67769  SlogP: 0.9745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523271  Sterimol/B1: 2.29957  Sterimol/B2: 2.64767  Sterimol/B3: 2.71363
  Sterimol/B4: 5.43589  Sterimol/L: 11.8659 
 
 Surface and Volume Properties
  Accessible surface: 372.505  Positive charged surface: 279.314  Negative charged surface: 93.1908  Volume: 156
  Hydrophobic surface: 296.153  Hydrophilic surface: 76.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.