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NCID-ZINC01664503

 MMsINC code: MMs02300724
Type: Neutral
Formula: C6H14O3
SMILES:   O(CC(OC)OC)CC
InChI:   InChI=1/C6H14O3/c1-4-9-5-6(7-2)8-3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.175 g/mol  logS: -0.2264  SlogP: 0.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137206  Sterimol/B1: 2.1964  Sterimol/B2: 3.89839  Sterimol/B3: 3.9903
  Sterimol/B4: 4.19258  Sterimol/L: 10.7928 
 
 Surface and Volume Properties
  Accessible surface: 353.072  Positive charged surface: 308.264  Negative charged surface: 44.8075  Volume: 144
  Hydrophobic surface: 306.585  Hydrophilic surface: 46.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.