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NCID-ZINC01648201

 MMsINC code: MMs02288447
Type: Neutral
Formula: C14H26O4
SMILES:   O(C(=O)C(CCC(C)C)(CC)C(OCC)=O)CC
InChI:   InChI=1/C14H26O4/c1-6-14(10-9-11(4)5,12(15)17-7-2)13(16)18-8-3/h11H,6-10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.358 g/mol  logS: -3.92286  SlogP: 2.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152269  Sterimol/B1: 2.27483  Sterimol/B2: 3.28189  Sterimol/B3: 4.26107
  Sterimol/B4: 9.78623  Sterimol/L: 14.5748 
 
 Surface and Volume Properties
  Accessible surface: 535.033  Positive charged surface: 379.334  Negative charged surface: 155.699  Volume: 276.625
  Hydrophobic surface: 384.816  Hydrophilic surface: 150.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.