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PUBCHEM-ZINC03763598

 MMsINC code: MMs03074184
Type: Neutral
Formula: C21H23Cl2NO3
SMILES:   Clc1c(cccc1Cl)C(N1CC(CCC1)C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C21H23Cl2NO3/c1-2-27-16-8-3-6-14(12-16)20(17-9-4-10-18(22)19(17)23)24-11-5-7-15(13-24)21(25)26/h3-4,6,8-10,12,15,20H,2,5,7,11,13H2,1H3,(H,25,26)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.325 g/mol  logS: -5.1751  SlogP: 5.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13244  Sterimol/B1: 3.46352  Sterimol/B2: 5.54132  Sterimol/B3: 6.26601
  Sterimol/B4: 8.67763  Sterimol/L: 15.3905 
 
 Surface and Volume Properties
  Accessible surface: 637.758  Positive charged surface: 368.933  Negative charged surface: 268.825  Volume: 371.125
  Hydrophobic surface: 517.526  Hydrophilic surface: 120.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.