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NCID-ZINC04583855

 MMsINC code: MMs02391987
Type: Neutral
Formula: C40H26O2
SMILES:   O=C(\C=C/c1c2c(cc3c1cccc3)cccc2)c1ccc(cc1)C(=O)\C=C/c1c2c(cc
3c1cccc3)cccc2
InChI:   InChI=1/C40H26O2/c41-39(23-21-37-33-13-5-1-9-29(33)25-30-10-2-6-14-34(30)37)27-17-19-28(20-18-27)40(42)24-22-38-35-15-7-3-11-31(35)26-32-12-4-8-16-36(32)38/h1-26H/b23-21-,24-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.646 g/mol  logS: -14.0537  SlogP: 10.0916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0792748  Sterimol/B1: 3.35477  Sterimol/B2: 3.59495  Sterimol/B3: 5.28018
  Sterimol/B4: 8.96539  Sterimol/L: 20.6789 
 
 Surface and Volume Properties
  Accessible surface: 855.547  Positive charged surface: 446.407  Negative charged surface: 376.518  Volume: 533.5
  Hydrophobic surface: 832.576  Hydrophilic surface: 22.971
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.