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PUBCHEM-ZINC04752554

 MMsINC code: MMs03166155
Type: Neutral
Formula: C22H27ClN2O3
SMILES:   Clc1ccc(OCC(=O)NC(C(CC)C)C(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C22H27ClN2O3/c1-3-16(2)21(22(27)24-14-13-17-7-5-4-6-8-17)25-20(26)15-28-19-11-9-18(23)10-12-19/h4-12,16,21H,3,13-15H2,1-2H3,(H,24,27)(H,25,26)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.922 g/mol  logS: -5.59003  SlogP: 3.60857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511498  Sterimol/B1: 2.12377  Sterimol/B2: 2.21435  Sterimol/B3: 5.42679
  Sterimol/B4: 8.3113  Sterimol/L: 22.6324 
 
 Surface and Volume Properties
  Accessible surface: 721.754  Positive charged surface: 415.049  Negative charged surface: 306.704  Volume: 392.5
  Hydrophobic surface: 614.386  Hydrophilic surface: 107.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.