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NCID-ZINC01559693

 MMsINC code: MMs02222364
Type: Neutral
Formula: C14H20O4
SMILES:   O(C)C=1C(=O)C(CC(=O)C=1OC)(CC=C(C)C)C
InChI:   InChI=1/C14H20O4/c1-9(2)6-7-14(3)8-10(15)11(17-4)12(18-5)13(14)16/h6H,7-8H2,1-5H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.31 g/mol  logS: -2.58674  SlogP: 2.3953  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195781  Sterimol/B1: 2.49979  Sterimol/B2: 2.80756  Sterimol/B3: 5.41986
  Sterimol/B4: 6.69667  Sterimol/L: 12.6531 
 
 Surface and Volume Properties
  Accessible surface: 459.651  Positive charged surface: 323.099  Negative charged surface: 136.552  Volume: 252.5
  Hydrophobic surface: 366.955  Hydrophilic surface: 92.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.