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PUBCHEM-ZINC05338231

 MMsINC code: MMs03244401
Type: Neutral
Formula: C20H22Cl2N2O3
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)/b23-14+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.313 g/mol  logS: -4.40699  SlogP: 3.79097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188184  Sterimol/B1: 2.92357  Sterimol/B2: 3.82963  Sterimol/B3: 6.53055
  Sterimol/B4: 9.94428  Sterimol/L: 14.0412 
 
 Surface and Volume Properties
  Accessible surface: 678.047  Positive charged surface: 362.617  Negative charged surface: 315.43  Volume: 377.25
  Hydrophobic surface: 397.473  Hydrophilic surface: 280.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03244402
PUBCHEM-ZINC05338231