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CHEMDIV-ZINC01795650

 MMsINC code: MMs00868420
Type: Neutral
Formula: C28H23O2+
SMILES:   [o+]1c/2c(CCC\C\2=C\c2ccc(O)cc2)c(cc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H22O2/c29-24-16-14-20(15-17-24)18-23-12-7-13-25-26(21-8-3-1-4-9-21)19-27(30-28(23)25)22-10-5-2-6-11-22/h1-6,8-11,14-19H,7,12-13H2/p+1/b23-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -8.70819  SlogP: 7.47717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809427  Sterimol/B1: 3.41486  Sterimol/B2: 3.59046  Sterimol/B3: 4.08441
  Sterimol/B4: 8.16101  Sterimol/L: 15.5678 
 
 Surface and Volume Properties
  Accessible surface: 609.341  Positive charged surface: 380.749  Negative charged surface: 222.832  Volume: 393.25
  Hydrophobic surface: 563.724  Hydrophilic surface: 45.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.