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NCID-ZINC01683473

 MMsINC code: MMs02317109
Type: Neutral
Formula: C7H14O5
SMILES:   O(CCOC)C(OCCOC)=O
InChI:   InChI=1/C7H14O5/c1-9-3-5-11-7(8)12-6-4-10-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.184 g/mol  logS: -0.36081  SlogP: 0.4324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447742  Sterimol/B1: 2.20757  Sterimol/B2: 2.43446  Sterimol/B3: 3.51541
  Sterimol/B4: 5.42223  Sterimol/L: 14.5549 
 
 Surface and Volume Properties
  Accessible surface: 423.385  Positive charged surface: 368.844  Negative charged surface: 54.5413  Volume: 173.125
  Hydrophobic surface: 349.158  Hydrophilic surface: 74.227
 
 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.