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CHEMDIV-ZINC04920389

 MMsINC code: MMs00967517
Type: Ionized
Formula: C18H20ClN2O3-
SMILES:   Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C18H21ClN2O3/c1-10-5-11(2)9-21(8-10)16(22)7-14-13-6-12(19)3-4-15(13)20-17(14)18(23)24/h3-4,6,10-11,20H,5,7-9H2,1-2H3,(H,23,24)/p-1/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.822 g/mol  logS: -4.05114  SlogP: 2.23177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127993  Sterimol/B1: 2.33795  Sterimol/B2: 5.1905  Sterimol/B3: 6.25102
  Sterimol/B4: 6.75938  Sterimol/L: 14.4435 
 
 Surface and Volume Properties
  Accessible surface: 577.512  Positive charged surface: 324.203  Negative charged surface: 249.537  Volume: 322.25
  Hydrophobic surface: 416.698  Hydrophilic surface: 160.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs00967516
CHEMDIV-ZINC04920389