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NCID-ZINC05217818

 MMsINC code: MMs02450094
Type: Neutral
Formula: C31H30NO6+
SMILES:   O(C)c1cc(ccc1OC)\C=C/c1[n+]2c(c3cc(OC)c(OC)cc3cc2)cc2c1cc(OC
)c(OC)c2
InChI:   InChI=1/C31H30NO6/c1-33-26-10-8-19(13-27(26)34-2)7-9-24-23-18-31(38-6)29(36-4)16-21(23)14-25-22-17-30(37-5)28(35-3)15-20(22)11-12-32(24)25/h7-18H,1-6H3/q+1/b9-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.582 g/mol  logS: -7.8883  SlogP: 5.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200727  Sterimol/B1: 2.47224  Sterimol/B2: 4.44731  Sterimol/B3: 7.90464
  Sterimol/B4: 9.2762  Sterimol/L: 18.8992 
 
 Surface and Volume Properties
  Accessible surface: 782.583  Positive charged surface: 625.16  Negative charged surface: 142.038  Volume: 490.125
  Hydrophobic surface: 714.965  Hydrophilic surface: 67.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.