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NCID-ZINC01625180

MMsINC code: MMs02272009

Type: Ionized
Formula: C18H16ClN2O2-
SMILES:   Clc1ccccc1Cn1nc2c(cc(C)c(C)c2C(=O)[O-])c1C
InChI:   InChI=1/C18H17ClN2O2/c1-10-8-14-12(3)21(9-13-6-4-5-7-15(13)19)20-17(14)16(11(10)2)18(22)23/h4-8H,9H2,1-3H3,(H,22,23)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.791 g/mol  logS: -5.55488  SlogP: 3.29316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106383  Sterimol/B1: 2.99208  Sterimol/B2: 3.0223  Sterimol/B3: 4.72727
  Sterimol/B4: 7.15886  Sterimol/L: 14.0765 
 
 Surface and Volume Properties
  Accessible surface: 545.041  Positive charged surface: 268.796  Negative charged surface: 271.325  Volume: 305.75
  Hydrophobic surface: 441.742  Hydrophilic surface: 103.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02272008
NCID-ZINC01625180