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PUBCHEM-ZINC03678514

 MMsINC code: MMs03040010
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C20H19ClN2O3/c1-25-17-8-7-11(9-14(17)21)18-19-13(10-16(23-18)20(24)26-2)12-5-3-4-6-15(12)22-19/h3-9,16,18,22-23H,10H2,1-2H3/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -4.71281  SlogP: 3.70207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841382  Sterimol/B1: 3.89247  Sterimol/B2: 5.07078  Sterimol/B3: 5.61908
  Sterimol/B4: 8.46821  Sterimol/L: 16.182 
 
 Surface and Volume Properties
  Accessible surface: 622.893  Positive charged surface: 388.984  Negative charged surface: 228.364  Volume: 340
  Hydrophobic surface: 555.014  Hydrophilic surface: 67.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03040011
PUBCHEM-ZINC03678514