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CHEMSTAR-ZINC04131842

 MMsINC code: MMs01108179
Type: Neutral
Formula: C26H15ClN2O7
SMILES:   Clc1ccc(cc1)C1OC2(C3C1C(=O)N(C3=O)c1cc([N+](=O)[O-])ccc1)C(=
O)c1c(cccc1)C2=O
InChI:   InChI=1/C26H15ClN2O7/c27-14-10-8-13(9-11-14)21-19-20(26(36-21)22(30)17-6-1-2-7-18(17)23(26)31)25(33)28(24(19)32)15-4-3-5-16(12-15)29(34)35/h1-12,19-21H/t19-,20+,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.866 g/mol  logS: -7.66699  SlogP: 4.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12779  Sterimol/B1: 3.44088  Sterimol/B2: 4.15834  Sterimol/B3: 4.62833
  Sterimol/B4: 9.64804  Sterimol/L: 17.5833 
 
 Surface and Volume Properties
  Accessible surface: 676.862  Positive charged surface: 273.695  Negative charged surface: 403.167  Volume: 409.875
  Hydrophobic surface: 493.097  Hydrophilic surface: 183.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.