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NCID-ZINC05201774

 MMsINC code: MMs02447678
Type: Neutral
Formula: C18H28O8
SMILES:   O(C(=O)C1(CCC(CC1)(C(OCC)=O)C(OCC)=O)C(OCC)=O)CC
InChI:   InChI=1/C18H28O8/c1-5-23-13(19)17(14(20)24-6-2)9-11-18(12-10-17,15(21)25-7-3)16(22)26-8-4/h5-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.414 g/mol  logS: -2.75006  SlogP: 1.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144645  Sterimol/B1: 2.39068  Sterimol/B2: 3.66946  Sterimol/B3: 5.79034
  Sterimol/B4: 7.77817  Sterimol/L: 15.5062 
 
 Surface and Volume Properties
  Accessible surface: 647.847  Positive charged surface: 464.53  Negative charged surface: 183.317  Volume: 352.625
  Hydrophobic surface: 472.854  Hydrophilic surface: 174.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.