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NCID-ZINC01711237

 MMsINC code: MMs02338309
Type: Neutral
Formula: C9H18O4
SMILES:   O(C(=O)CCOC)CCC(OC)C
InChI:   InChI=1/C9H18O4/c1-8(12-3)4-7-13-9(10)5-6-11-2/h8H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.239 g/mol  logS: -0.69489  SlogP: 0.9911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0273891  Sterimol/B1: 2.31175  Sterimol/B2: 2.64387  Sterimol/B3: 2.81605
  Sterimol/B4: 5.42097  Sterimol/L: 15.7153 
 
 Surface and Volume Properties
  Accessible surface: 456.089  Positive charged surface: 379.749  Negative charged surface: 76.3396  Volume: 200.125
  Hydrophobic surface: 377.71  Hydrophilic surface: 78.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.