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PUBCHEM-ZINC06523821

 MMsINC code: MMs03781886
Type: Neutral
Formula: C18H21ClN2O3
SMILES:   Clc1cc(c2OCC(=O)C(c2c1)C)C(=O)NC1C2CCN(C1)CC2
InChI:   InChI=1/C18H21ClN2O3/c1-10-13-6-12(19)7-14(17(13)24-9-16(10)22)18(23)20-15-8-21-4-2-11(15)3-5-21/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,20,23)/t10-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.83 g/mol  logS: -3.70811  SlogP: 2.229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521217  Sterimol/B1: 2.93338  Sterimol/B2: 4.06344  Sterimol/B3: 5.37724
  Sterimol/B4: 5.75568  Sterimol/L: 16.1342 
 
 Surface and Volume Properties
  Accessible surface: 562.571  Positive charged surface: 378.353  Negative charged surface: 184.218  Volume: 317
  Hydrophobic surface: 473.481  Hydrophilic surface: 89.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03781887
PUBCHEM-ZINC06523821