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NCID-ZINC05217817

 MMsINC code: MMs02450093
Type: Neutral
Formula: C32H32NO7+
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C/c1[n+]2c(c3cc(OC)c(OC)cc3cc2)cc2c1c
c(OC)c(OC)c2
InChI:   InChI=1/C32H32NO7/c1-34-26-15-20-10-11-33-24(9-8-19-12-30(38-5)32(40-7)31(13-19)39-6)23-18-29(37-4)27(35-2)16-21(23)14-25(33)22(20)17-28(26)36-3/h8-18H,1-7H3/q+1/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=263.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.608 g/mol  logS: -7.93868  SlogP: 5.9623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210121  Sterimol/B1: 2.7597  Sterimol/B2: 4.83792  Sterimol/B3: 6.87457
  Sterimol/B4: 9.4567  Sterimol/L: 18.993 
 
 Surface and Volume Properties
  Accessible surface: 794.499  Positive charged surface: 654.837  Negative charged surface: 128.489  Volume: 516.375
  Hydrophobic surface: 721.854  Hydrophilic surface: 72.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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.