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PUBCHEM-ZINC00704227

 MMsINC code: MMs02731486
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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Potential Energy
Epot(MMFF94)=89.631 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: 0.126523  Sterimol/B1: 2.5406  Sterimol/B2: 4.07618  Sterimol/B3: 6.65315
  Sterimol/B4: 8.22174  Sterimol/L: 18.7113 
 
 Surface and Volume Properties
  Accessible surface: 712.205  Positive charged surface: 348.862  Negative charged surface: 363.343  Volume: 436.375
  Hydrophobic surface: 545.07  Hydrophilic surface: 167.135
 
 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