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CHEMSTAR-ZINC04113083

 MMsINC code: MMs01105787
Type: Tautomer
Formula: C29H35ClN2O4
SMILES:   Clc1ccccc1Cn1nc(C)c(C(C2C(=O)CC(CC2=O)(C)C)C=2C(=O)CC(CC=2O)
(C)C)c1C
InChI:   InChI=1/C29H35ClN2O4/c1-16-24(17(2)32(31-16)15-18-9-7-8-10-19(18)30)27(25-20(33)11-28(3,4)12-21(25)34)26-22(35)13-29(5,6)14-23(26)36/h7-10,25,27,35H,11-15H2,1-6H3/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=171.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.062 g/mol  logS: -5.98329  SlogP: 6.32724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192446  Sterimol/B1: 2.19271  Sterimol/B2: 4.07052  Sterimol/B3: 7.03408
  Sterimol/B4: 8.70081  Sterimol/L: 16.8639 
 
 Surface and Volume Properties
  Accessible surface: 715.42  Positive charged surface: 440.508  Negative charged surface: 274.912  Volume: 486
  Hydrophobic surface: 558.319  Hydrophilic surface: 157.101
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01105786
CHEMSTAR-ZINC04113083