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PUBCHEM-ZINC03757408

 MMsINC code: MMs03071969
Type: Ionized
Formula: C20H16Cl2NO2-
SMILES:   Clc1ccc(Cl)cc1-c1nc2c(cc(cc2)C(CC)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C20H17Cl2NO2/c1-3-11(2)12-4-7-18-14(8-12)15(20(24)25)10-19(23-18)16-9-13(21)5-6-17(16)22/h4-11H,3H2,1-2H3,(H,24,25)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.259 g/mol  logS: -8.08661  SlogP: 5.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623138  Sterimol/B1: 2.98287  Sterimol/B2: 4.43762  Sterimol/B3: 5.05776
  Sterimol/B4: 6.36101  Sterimol/L: 17.3977 
 
 Surface and Volume Properties
  Accessible surface: 617.689  Positive charged surface: 277.37  Negative charged surface: 331.368  Volume: 336.75
  Hydrophobic surface: 484.612  Hydrophilic surface: 133.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03071968
PUBCHEM-ZINC03757408