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PUBCHEM-ZINC02526061

 MMsINC code: MMs02893645
Type: Neutral
Formula: C21H20ClNO2
SMILES:   Clc1ccc2c(nc(cc2C(O)=O)-c2ccc(cc2)C(C)(C)C)c1C
InChI:   InChI=1/C21H20ClNO2/c1-12-17(22)10-9-15-16(20(24)25)11-18(23-19(12)15)13-5-7-14(8-6-13)21(2,3)4/h5-11H,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.849 g/mol  logS: -7.25234  SlogP: 5.85932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283989  Sterimol/B1: 2.21198  Sterimol/B2: 3.61886  Sterimol/B3: 3.6305
  Sterimol/B4: 9.59749  Sterimol/L: 16.3543 
 
 Surface and Volume Properties
  Accessible surface: 589.535  Positive charged surface: 310.903  Negative charged surface: 267.73  Volume: 340.625
  Hydrophobic surface: 431.084  Hydrophilic surface: 158.451
 
 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


MMs02893646
PUBCHEM-ZINC02526061