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PUBCHEM-ZINC03757861

 MMsINC code: MMs03072402
Type: Neutral
Formula: C15H16ClNO2
SMILES:   Clc1cc(c2nc(cc(c2c1)C(O)=O)C(C)(C)C)C
InChI:   InChI=1/C15H16ClNO2/c1-8-5-9(16)6-10-11(14(18)19)7-12(15(2,3)4)17-13(8)10/h5-7H,1-4H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.751 g/mol  logS: -3.75628  SlogP: 4.19232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864326  Sterimol/B1: 2.07901  Sterimol/B2: 3.51149  Sterimol/B3: 3.59491
  Sterimol/B4: 9.44531  Sterimol/L: 13.4145 
 
 Surface and Volume Properties
  Accessible surface: 484.542  Positive charged surface: 261.496  Negative charged surface: 217.736  Volume: 260.875
  Hydrophobic surface: 336.243  Hydrophilic surface: 148.299
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03072403
PUBCHEM-ZINC03757861