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PUBCHEM-ZINC00559561

 MMsINC code: MMs02702947
Type: Neutral
Formula: C17H20ClNO2
SMILES:   Clc1ccc(cc1)-c1n(CC(C)C)c(cc1)CCC(O)=O
InChI:   InChI=1/C17H20ClNO2/c1-12(2)11-19-15(8-10-17(20)21)7-9-16(19)13-3-5-14(18)6-4-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.805 g/mol  logS: -3.64804  SlogP: 4.74807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116614  Sterimol/B1: 2.08084  Sterimol/B2: 3.20095  Sterimol/B3: 4.22943
  Sterimol/B4: 8.2043  Sterimol/L: 16.6257 
 
 Surface and Volume Properties
  Accessible surface: 532.524  Positive charged surface: 294.569  Negative charged surface: 237.955  Volume: 295.875
  Hydrophobic surface: 396.188  Hydrophilic surface: 136.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02702948
PUBCHEM-ZINC00559561