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CHEMDIV-ZINC04920384

 MMsINC code: MMs00967513
Type: Neutral
Formula: C18H21ClN2O3
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)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.83 g/mol  logS: -3.79069  SlogP: 3.56647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131991  Sterimol/B1: 2.58496  Sterimol/B2: 4.97646  Sterimol/B3: 5.89662
  Sterimol/B4: 7.89407  Sterimol/L: 14.3665 
 
 Surface and Volume Properties
  Accessible surface: 569.457  Positive charged surface: 335.937  Negative charged surface: 230.647  Volume: 321.625
  Hydrophobic surface: 398.934  Hydrophilic surface: 170.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00967514
CHEMDIV-ZINC04920384