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NCID-ZINC05217824

 MMsINC code: MMs02450099
Type: Neutral
Formula: C29H25ClNO4+
SMILES:   Clc1ccc(cc1)\C=C/c1[n+]2c(c3cc(OC)c(OC)cc3cc2)cc2c1cc(OC)c(O
C)c2
InChI:   InChI=1/C29H25ClNO4/c1-32-26-14-19-11-12-31-24(10-7-18-5-8-21(30)9-6-18)23-17-29(35-4)27(33-2)15-20(23)13-25(31)22(19)16-28(26)34-3/h5-17H,1-4H3/q+1/b10-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.975 g/mol  logS: -8.52183  SlogP: 6.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125194  Sterimol/B1: 3.90478  Sterimol/B2: 3.93012  Sterimol/B3: 6.88179
  Sterimol/B4: 8.40878  Sterimol/L: 18.0968 
 
 Surface and Volume Properties
  Accessible surface: 738.75  Positive charged surface: 504.872  Negative charged surface: 217.379  Volume: 455.875
  Hydrophobic surface: 688.134  Hydrophilic surface: 50.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.