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PUBCHEM-ZINC00741685

 MMsINC code: MMs02735496
Type: Neutral
Formula: C26H25N3O7
SMILES:   o1cccc1CN(Cc1cc2OCOc2cc1)C(=O)CN(C(=O)c1cc([N+](=O)[O-])c(cc
1)C)C1CC1
InChI:   InChI=1/C26H25N3O7/c1-17-4-6-19(12-22(17)29(32)33)26(31)28(20-7-8-20)15-25(30)27(14-21-3-2-10-34-21)13-18-5-9-23-24(11-18)36-16-35-23/h2-6,9-12,20H,7-8,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.5 g/mol  logS: -6.23715  SlogP: 4.59132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492149  Sterimol/B1: 2.81761  Sterimol/B2: 4.05649  Sterimol/B3: 5.18315
  Sterimol/B4: 7.80455  Sterimol/L: 18.6349 
 
 Surface and Volume Properties
  Accessible surface: 709.09  Positive charged surface: 389.86  Negative charged surface: 319.229  Volume: 444.625
  Hydrophobic surface: 487.472  Hydrophilic surface: 221.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.