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ENAMINE-ZINC03349400

 MMsINC code: MMs01388597
Type: Neutral
Formula: C19H24ClNO2
SMILES:   Clc1ccc(cc1)COCC(O)CNCC(C)c1ccccc1
InChI:   InChI=1/C19H24ClNO2/c1-15(17-5-3-2-4-6-17)11-21-12-19(22)14-23-13-16-7-9-18(20)10-8-16/h2-10,15,19,21-22H,11-14H2,1H3/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.859 g/mol  logS: -3.83091  SlogP: 3.8772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448036  Sterimol/B1: 2.26899  Sterimol/B2: 2.30496  Sterimol/B3: 5.02635
  Sterimol/B4: 5.239  Sterimol/L: 21.8526 
 
 Surface and Volume Properties
  Accessible surface: 652.969  Positive charged surface: 391.284  Negative charged surface: 261.686  Volume: 337
  Hydrophobic surface: 569.721  Hydrophilic surface: 83.248
 
 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


MMs01388598
ENAMINE-ZINC03349400