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ENAMINE-ZINC05938472

 MMsINC code: MMs01647518
Type: Neutral
Formula: C22H17ClN2O4
SMILES:   Clc1ccc(cc1[N+](=O)[O-])\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)
C
InChI:   InChI=1/C22H17ClN2O4/c1-12-8-14(10-13-6-7-17(23)19(11-13)25(28)29)21-16(9-12)20(22(26)27)15-4-2-3-5-18(15)24-21/h2-7,10-12H,8-9H2,1H3,(H,26,27)/b14-10+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.841 g/mol  logS: -6.97336  SlogP: 5.61747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499714  Sterimol/B1: 2.12964  Sterimol/B2: 3.35462  Sterimol/B3: 3.96756
  Sterimol/B4: 9.66496  Sterimol/L: 17.2226 
 
 Surface and Volume Properties
  Accessible surface: 622.248  Positive charged surface: 291.946  Negative charged surface: 324.767  Volume: 357.875
  Hydrophobic surface: 429.937  Hydrophilic surface: 192.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01647519
ENAMINE-ZINC05938472