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PUBCHEM-ZINC06199997

 MMsINC code: MMs03607421
Type: Ionized
Formula: C22H16Cl2NO2-
SMILES:   Clc1c(cccc1Cl)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C
InChI:   InChI=1/C22H17Cl2NO2/c1-12-9-14(11-13-5-4-7-17(23)20(13)24)21-16(10-12)19(22(26)27)15-6-2-3-8-18(15)25-21/h2-8,11-12H,9-10H2,1H3,(H,26,27)/p-1/b14-11+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.281 g/mol  logS: -7.17787  SlogP: 5.02797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709826  Sterimol/B1: 2.24451  Sterimol/B2: 4.16406  Sterimol/B3: 4.38062
  Sterimol/B4: 9.31456  Sterimol/L: 16.2504 
 
 Surface and Volume Properties
  Accessible surface: 616.663  Positive charged surface: 280.302  Negative charged surface: 330.826  Volume: 353.375
  Hydrophobic surface: 508.426  Hydrophilic surface: 108.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03607420
PUBCHEM-ZINC06199997