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NCID-ZINC04404569

 MMsINC code: MMs02385283
Type: Neutral
Formula: C11H24O4
SMILES:   O(C(COCC(O)C)C)C(COCC)C
InChI:   InChI=1/C11H24O4/c1-5-13-7-10(3)15-11(4)8-14-6-9(2)12/h9-12H,5-8H2,1-4H3/t9-,10+,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.309 g/mol  logS: -1.12476  SlogP: 1.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11523  Sterimol/B1: 2.2352  Sterimol/B2: 3.32055  Sterimol/B3: 3.5975
  Sterimol/B4: 7.69866  Sterimol/L: 13.6227 
 
 Surface and Volume Properties
  Accessible surface: 520.023  Positive charged surface: 412.074  Negative charged surface: 107.949  Volume: 241
  Hydrophobic surface: 385.626  Hydrophilic surface: 134.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.