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CHEMDIV-ZINC03865014

MMsINC code: MMs00916913

Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1ccc(cc1)C1N(N=C(C1)c1ccc(OC)cc1)C(=O)CCCC(O)=O
InChI:   InChI=1/C21H21ClN2O4/c1-28-17-11-7-14(8-12-17)18-13-19(15-5-9-16(22)10-6-15)24(23-18)20(25)3-2-4-21(26)27/h5-12,19H,2-4,13H2,1H3,(H,26,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=84.5353 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: 0.0656997  Sterimol/B1: 4.01478  Sterimol/B2: 4.12815  Sterimol/B3: 4.53398
  Sterimol/B4: 9.56108  Sterimol/L: 18.6394 
 
 Surface and Volume Properties
  Accessible surface: 690.626  Positive charged surface: 411.284  Negative charged surface: 279.342  Volume: 370.625
  Hydrophobic surface: 548.757  Hydrophilic surface: 141.869
 
 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


MMs00916914
CHEMDIV-ZINC03865014