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CHEMDIV-ZINC06441512

 MMsINC code: MMs00998674
Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1ccccc1C1N(N=C(C1)c1ccc(OC)cc1)C(=O)CCCC(O)=O
InChI:   InChI=1/C21H21ClN2O4/c1-28-15-11-9-14(10-12-15)18-13-19(16-5-2-3-6-17(16)22)24(23-18)20(25)7-4-8-21(26)27/h2-3,5-6,9-12,19H,4,7-8,13H2,1H3,(H,26,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=86.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.862 g/mol  logS: -4.50784  SlogP: 4.3767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638197  Sterimol/B1: 3.94635  Sterimol/B2: 4.31607  Sterimol/B3: 4.74453
  Sterimol/B4: 9.19728  Sterimol/L: 18.6715 
 
 Surface and Volume Properties
  Accessible surface: 681.333  Positive charged surface: 412.877  Negative charged surface: 268.456  Volume: 368.875
  Hydrophobic surface: 536.675  Hydrophilic surface: 144.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00998675
CHEMDIV-ZINC06441512