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CHEMBLOCK-ZINC03623204

 MMsINC code: MMs00538414
Type: Neutral
Formula: C21H18N2O7
SMILES:   O1c2c(C=C(C(=O)NC(CC(OCC)=O)c3cc([N+](=O)[O-])ccc3)C1=O)cccc
2
InChI:   InChI=1/C21H18N2O7/c1-2-29-19(24)12-17(13-7-5-8-15(10-13)23(27)28)22-20(25)16-11-14-6-3-4-9-18(14)30-21(16)26/h3-11,17H,2,12H2,1H3,(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.382 g/mol  logS: -6.12859  SlogP: 2.8034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0992561  Sterimol/B1: 2.43812  Sterimol/B2: 4.05085  Sterimol/B3: 4.27184
  Sterimol/B4: 13.1076  Sterimol/L: 15.6866 
 
 Surface and Volume Properties
  Accessible surface: 673.063  Positive charged surface: 355.011  Negative charged surface: 318.052  Volume: 360.375
  Hydrophobic surface: 466.169  Hydrophilic surface: 206.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.