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NCID-ZINC05217825

 MMsINC code: MMs02450100
Type: Neutral
Formula: C29H26NO5+
SMILES:   O(C)c1cc2c(cc1OC)cc1[n+](ccc3cc(OC)c(OC)cc13)c2\C=C/c1ccccc1
O
InChI:   InChI=1/C29H25NO5/c1-32-26-14-19-11-12-30-23(10-9-18-7-5-6-8-25(18)31)22-17-29(35-4)27(33-2)15-20(22)13-24(30)21(19)16-28(26)34-3/h5-17H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.529 g/mol  logS: -7.42559  SlogP: 5.6421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115917  Sterimol/B1: 3.54372  Sterimol/B2: 3.93202  Sterimol/B3: 5.71386
  Sterimol/B4: 8.78387  Sterimol/L: 18.0399 
 
 Surface and Volume Properties
  Accessible surface: 720.451  Positive charged surface: 540.123  Negative charged surface: 163.281  Volume: 447.5
  Hydrophobic surface: 635.228  Hydrophilic surface: 85.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.