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PUBCHEM-ZINC00704227

 MMsINC code: MMs02731479
Type: Tautomer
Formula: C27H22ClNO5
SMILES:   Clc1ccc(cc1)C1N(CC(CC(O)=O)c2ccccc2)C(=O)C(O)=C1C(=O)c1ccccc
1
InChI:   InChI=1/C27H22ClNO5/c28-21-13-11-18(12-14-21)24-23(25(32)19-9-5-2-6-10-19)26(33)27(34)29(24)16-20(15-22(30)31)17-7-3-1-4-8-17/h1-14,20,24,33H,15-16H2,(H,30,31)/t20-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=101.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.928 g/mol  logS: -6.17858  SlogP: 5.2723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204272  Sterimol/B1: 2.17918  Sterimol/B2: 5.15166  Sterimol/B3: 6.9739
  Sterimol/B4: 7.47617  Sterimol/L: 17.2377 
 
 Surface and Volume Properties
  Accessible surface: 703.286  Positive charged surface: 352.972  Negative charged surface: 350.314  Volume: 434.25
  Hydrophobic surface: 530.231  Hydrophilic surface: 173.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02731478
PUBCHEM-ZINC00704227