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PUBCHEM-ZINC03757482

 MMsINC code: MMs03072048
Type: Neutral
Formula: C20H17Cl2NO2
SMILES:   Clc1ccc(Cl)cc1-c1nc2c(cc(cc2)CCCC)c(c1)C(O)=O
InChI:   InChI=1/C20H17Cl2NO2/c1-2-3-4-12-5-8-18-14(9-12)15(20(24)25)11-19(23-18)16-10-13(21)6-7-17(16)22/h5-11H,2-4H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.267 g/mol  logS: -7.82616  SlogP: 6.24937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464622  Sterimol/B1: 2.32854  Sterimol/B2: 4.14198  Sterimol/B3: 4.68459
  Sterimol/B4: 6.45838  Sterimol/L: 18.8252 
 
 Surface and Volume Properties
  Accessible surface: 620.497  Positive charged surface: 312.448  Negative charged surface: 299.035  Volume: 336.875
  Hydrophobic surface: 496.354  Hydrophilic surface: 124.143
 
 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


MMs03072049
PUBCHEM-ZINC03757482