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MDPI-ZINC04267251

 MMsINC code: MMs02186003
Type: Neutral
Formula: C27H22Cl2N2O3
SMILES:   Clc1ccc(Cl)cc1NC(C\C=C\C(=O)C=1C(=O)N(c2c(cccc2)C=1O)C)c1ccc
cc1
InChI:   InChI=1/C27H22Cl2N2O3/c1-31-23-12-6-5-10-19(23)26(33)25(27(31)34)24(32)13-7-11-21(17-8-3-2-4-9-17)30-22-16-18(28)14-15-20(22)29/h2-10,12-16,21,30,33H,11H2,1H3/b13-7+/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=130.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.39 g/mol  logS: -7.33924  SlogP: 6.7032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0567133  Sterimol/B1: 3.09421  Sterimol/B2: 4.81326  Sterimol/B3: 5.45127
  Sterimol/B4: 8.73777  Sterimol/L: 18.5099 
 
 Surface and Volume Properties
  Accessible surface: 763.682  Positive charged surface: 385.542  Negative charged surface: 378.14  Volume: 445.5
  Hydrophobic surface: 671.851  Hydrophilic surface: 91.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.