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NCID-ZINC05217823

 MMsINC code: MMs02450098
Type: Neutral
Formula: C29H25N2O7+
SMILES:   O(C)c1cc2c(cc1OC)cc1[n+](ccc3cc(OC)c(OC)cc13)c2\C=C/c1cc([N+
](=O)[O-])ccc1O
InChI:   InChI=1/C29H24N2O7/c1-35-26-13-17-9-10-30-23(7-5-18-11-20(31(33)34)6-8-25(18)32)22-16-29(38-4)27(36-2)14-19(22)12-24(30)21(17)15-28(26)37-3/h5-16H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.526 g/mol  logS: -8.21582  SlogP: 5.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144413  Sterimol/B1: 3.62346  Sterimol/B2: 3.91489  Sterimol/B3: 6.40912
  Sterimol/B4: 8.72261  Sterimol/L: 18.1016 
 
 Surface and Volume Properties
  Accessible surface: 736.591  Positive charged surface: 518.239  Negative charged surface: 205.765  Volume: 467
  Hydrophobic surface: 585.783  Hydrophilic surface: 150.808
 
 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: 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.