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CHEMSTAR-ZINC04064821

 MMsINC code: MMs01092990
Type: Neutral
Formula: C26H16ClNO5
SMILES:   Clc1ccccc1N1C(=O)C2C(C(OC23C(=O)c2c(cccc2)C3=O)c2ccccc2)C1=O
InChI:   InChI=1/C26H16ClNO5/c27-17-12-6-7-13-18(17)28-24(31)19-20(25(28)32)26(33-21(19)14-8-2-1-3-9-14)22(29)15-10-4-5-11-16(15)23(26)30/h1-13,19-21H/t19-,20+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=144.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.869 g/mol  logS: -6.87676  SlogP: 4.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149732  Sterimol/B1: 2.36589  Sterimol/B2: 3.28926  Sterimol/B3: 4.9805
  Sterimol/B4: 11.268  Sterimol/L: 15.3126 
 
 Surface and Volume Properties
  Accessible surface: 648.085  Positive charged surface: 302.841  Negative charged surface: 345.244  Volume: 393.875
  Hydrophobic surface: 543.462  Hydrophilic surface: 104.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.