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PUBCHEM-ZINC01088792

 MMsINC code: MMs02767379
Type: Neutral
Formula: C22H22N2O5
SMILES:   OC(=O)C1(CC=C(CC1c1ccc([N+](=O)[O-])cc1)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H22N2O5/c1-15-11-12-22(21(26)27,20(25)23-14-16-5-3-2-4-6-16)19(13-15)17-7-9-18(10-8-17)24(28)29/h2-11,19H,12-14H2,1H3,(H,23,25)(H,26,27)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.7144  SlogP: 4.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136189  Sterimol/B1: 2.46657  Sterimol/B2: 4.10146  Sterimol/B3: 4.21009
  Sterimol/B4: 11.5139  Sterimol/L: 14.9253 
 
 Surface and Volume Properties
  Accessible surface: 636.933  Positive charged surface: 358.581  Negative charged surface: 278.352  Volume: 362.75
  Hydrophobic surface: 472.152  Hydrophilic surface: 164.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02767380
PUBCHEM-ZINC01088792