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NCID-ZINC05064419

 MMsINC code: MMs02435799
Type: Neutral
Formula: C18H18O4
SMILES:   O(C(=O)C(=Cc1c2c(ccc1)cccc2)C(OCC)=O)CC
InChI:   InChI=1/C18H18O4/c1-3-21-17(19)16(18(20)22-4-2)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-12H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.338 g/mol  logS: -5.22249  SlogP: 3.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741725  Sterimol/B1: 3.01421  Sterimol/B2: 3.25546  Sterimol/B3: 3.65396
  Sterimol/B4: 6.83439  Sterimol/L: 15.573 
 
 Surface and Volume Properties
  Accessible surface: 548.836  Positive charged surface: 350.392  Negative charged surface: 189.344  Volume: 292.125
  Hydrophobic surface: 454.305  Hydrophilic surface: 94.531
 
 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.