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NCID-ZINC05665021

 MMsINC code: MMs02485559
Type: Ionized
Formula: C20H16ClN2O5-
SMILES:   ClC1=NOC(C1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C20H17ClN2O5/c21-17-9-16(28-23-17)18(19(24)25)22-20(26)27-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16,18H,9-10H2,(H,22,26)(H,24,25)/p-1/t16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=65.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.81 g/mol  logS: -5.75983  SlogP: 1.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595214  Sterimol/B1: 3.2123  Sterimol/B2: 3.59634  Sterimol/B3: 5.22437
  Sterimol/B4: 7.37749  Sterimol/L: 18.4637 
 
 Surface and Volume Properties
  Accessible surface: 625.006  Positive charged surface: 282.675  Negative charged surface: 332.231  Volume: 347.625
  Hydrophobic surface: 399.849  Hydrophilic surface: 225.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02485558
NCID-ZINC05665021