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PUBCHEM-ZINC06593758

 MMsINC code: MMs03812239
Type: Neutral
Formula: C20H19ClN2O2
SMILES:   Clc1ccc(cc1)-c1nn(c(CCC)c1C(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H19ClN2O2/c1-3-4-17-18(20(24)25)19(14-7-9-15(21)10-8-14)22-23(17)16-11-5-13(2)6-12-16/h5-12H,3-4H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.837 g/mol  logS: -6.14196  SlogP: 5.15179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600369  Sterimol/B1: 2.25678  Sterimol/B2: 2.7917  Sterimol/B3: 3.96446
  Sterimol/B4: 8.7677  Sterimol/L: 17.4573 
 
 Surface and Volume Properties
  Accessible surface: 617.804  Positive charged surface: 320.784  Negative charged surface: 297.021  Volume: 336.75
  Hydrophobic surface: 499.496  Hydrophilic surface: 118.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03812240
PUBCHEM-ZINC06593758