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CHEMSTAR-ZINC00754610

 MMsINC code: MMs01076474
Type: Neutral
Formula: C22H18N2O6
SMILES:   O(c1cc(C)c(cc1)C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2C(O)=O)ccc
1
InChI:   InChI=1/C22H18N2O6/c1-13-6-8-18(10-14(13)2)30-17-5-3-4-15(11-17)23-21(25)19-9-7-16(24(28)29)12-20(19)22(26)27/h3-12H,1-2H3,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -6.84505  SlogP: 4.95444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757613  Sterimol/B1: 3.11497  Sterimol/B2: 4.17545  Sterimol/B3: 4.55905
  Sterimol/B4: 6.68045  Sterimol/L: 19.7637 
 
 Surface and Volume Properties
  Accessible surface: 668.111  Positive charged surface: 344.998  Negative charged surface: 323.113  Volume: 363.625
  Hydrophobic surface: 474.704  Hydrophilic surface: 193.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01076475
CHEMSTAR-ZINC00754610