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PUBCHEM-ZINC05338231

 MMsINC code: MMs03244402
Type: Ionized
Formula: C20H21Cl2N2O3-
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(\N=C\c1ccccc1O)C(=O)[O-]
InChI:   InChI=1/C20H22Cl2N2O3/c21-9-11-24(12-10-22)17-7-5-15(6-8-17)13-18(20(26)27)23-14-16-3-1-2-4-19(16)25/h1-8,14,18,25H,9-13H2,(H,26,27)/p-1/b23-14+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.305 g/mol  logS: -4.66744  SlogP: 2.45627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140655  Sterimol/B1: 3.38009  Sterimol/B2: 4.81894  Sterimol/B3: 6.02462
  Sterimol/B4: 7.89429  Sterimol/L: 16.1298 
 
 Surface and Volume Properties
  Accessible surface: 679.862  Positive charged surface: 337.555  Negative charged surface: 342.307  Volume: 377.875
  Hydrophobic surface: 419.544  Hydrophilic surface: 260.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03244401
PUBCHEM-ZINC05338231