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CHEMBLOCK-ZINC01072053

 MMsINC code: MMs00513598
Type: Neutral
Formula: C16H13ClN2O7
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(OC)c(OC)cc1C(O)=O
InChI:   InChI=1/C16H13ClN2O7/c1-25-13-6-9(16(21)22)11(7-14(13)26-2)18-15(20)8-3-4-10(17)12(5-8)19(23)24/h3-7H,1-2H3,(H,18,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.74 g/mol  logS: -4.94955  SlogP: 3.2159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287909  Sterimol/B1: 2.95556  Sterimol/B2: 3.3054  Sterimol/B3: 5.55197
  Sterimol/B4: 6.40357  Sterimol/L: 17.5569 
 
 Surface and Volume Properties
  Accessible surface: 585.174  Positive charged surface: 327.928  Negative charged surface: 257.246  Volume: 309.5
  Hydrophobic surface: 382.383  Hydrophilic surface: 202.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00513599
CHEMBLOCK-ZINC01072053