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NANOSIN-ZINC04427460

MMsINC code: MMs02207184

Type: Neutral
Formula: C17H11ClN2O6
SMILES:   Clc1cc(c2OCOCc2c1)CN1c2c(cc([N+](=O)[O-])cc2)C(=O)C1=O
InChI:   InChI=1/C17H11ClN2O6/c18-11-3-9(16-10(4-11)7-25-8-26-16)6-19-14-2-1-12(20(23)24)5-13(14)15(21)17(19)22/h1-5H,6-8H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.7766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.736 g/mol  logS: -5.24807  SlogP: 3.377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104383  Sterimol/B1: 3.62461  Sterimol/B2: 4.07885  Sterimol/B3: 5.32764
  Sterimol/B4: 6.42324  Sterimol/L: 14.8927 
 
 Surface and Volume Properties
  Accessible surface: 547.11  Positive charged surface: 259.057  Negative charged surface: 288.053  Volume: 301.25
  Hydrophobic surface: 332.119  Hydrophilic surface: 214.991
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.