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ENAMINE-ZINC03898787

MMsINC code: MMs01530174

Type: Neutral
Formula: C21H14O2
SMILES:   o1c2c(cc(cc2)\C=C\C(=O)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C21H14O2/c22-19(16-6-2-1-3-7-16)12-10-15-11-13-21-18(14-15)17-8-4-5-9-20(17)23-21/h1-14H/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.341 g/mol  logS: -7.25552  SlogP: 5.4821  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.69312e-07  Sterimol/B1: 2.09949  Sterimol/B2: 2.10078  Sterimol/B3: 3.92873
  Sterimol/B4: 4.80565  Sterimol/L: 19.0592 
 
 Surface and Volume Properties
  Accessible surface: 562.048  Positive charged surface: 266.69  Negative charged surface: 284.502  Volume: 297.625
  Hydrophobic surface: 513.749  Hydrophilic surface: 48.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.