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PUBCHEM-ZINC00704227

 MMsINC code: MMs02731487
Type: Ionized
Formula: C27H21ClNO5-
SMILES:   Clc1ccc(cc1)C\1N(CC(CC(=O)[O-])c2ccccc2)C(=O)C(=O)/C/1=C(/O)
\c1ccccc1
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/h1-14,20,24,32H,15-16H2,(H,30,31)/p-1/b25-23-/t20-,24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.92 g/mol  logS: -6.43903  SlogP: 3.781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198481  Sterimol/B1: 2.99882  Sterimol/B2: 4.44768  Sterimol/B3: 6.87954
  Sterimol/B4: 7.57762  Sterimol/L: 15.5001 
 
 Surface and Volume Properties
  Accessible surface: 677.246  Positive charged surface: 334.855  Negative charged surface: 342.391  Volume: 436.625
  Hydrophobic surface: 493.222  Hydrophilic surface: 184.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02731478
PUBCHEM-ZINC00704227