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SIAL-ZINC05401662

 MMsINC code: MMs03932185
Type: Neutral
Formula: C30H28ClN3O4
SMILES:   Clc1ccc(cc1)-c1nn(cc1C1C(C(OCC=C)=O)C(=NC(=C)C1C(OCC=C)=O)C)
-c1ccccc1
InChI:   InChI=1/C30H28ClN3O4/c1-5-16-37-29(35)25-19(3)32-20(4)26(30(36)38-17-6-2)27(25)24-18-34(23-10-8-7-9-11-23)33-28(24)21-12-14-22(31)15-13-21/h5-15,18,25-27H,1-3,16-17H2,4H3/t25-,26+,27+/m1/s1

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Potential Energy
Epot(MMFF94)=129.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.024 g/mol  logS: -7.04371  SlogP: 5.9553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184412  Sterimol/B1: 2.23758  Sterimol/B2: 4.21044  Sterimol/B3: 7.63857
  Sterimol/B4: 10.5484  Sterimol/L: 17.6335 
 
 Surface and Volume Properties
  Accessible surface: 819.431  Positive charged surface: 407.088  Negative charged surface: 412.343  Volume: 500.5
  Hydrophobic surface: 620.573  Hydrophilic surface: 198.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs03932186
SIAL-ZINC05401662