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NCID-ZINC01687982

 MMsINC code: MMs02320604
Type: Neutral
Formula: C9H12O4
SMILES:   O1C(OCC1COC)c1occc1
InChI:   InChI=1/C9H12O4/c1-10-5-7-6-12-9(13-7)8-3-2-4-11-8/h2-4,7,9H,5-6H2,1H3/t7-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.5675  SlogP: 1.4355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605927  Sterimol/B1: 2.54195  Sterimol/B2: 2.68327  Sterimol/B3: 3.53911
  Sterimol/B4: 5.43673  Sterimol/L: 13.4409 
 
 Surface and Volume Properties
  Accessible surface: 400.02  Positive charged surface: 277.889  Negative charged surface: 122.132  Volume: 174.375
  Hydrophobic surface: 356.695  Hydrophilic surface: 43.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.