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PUBCHEM-ZINC03869639

 MMsINC code: MMs03078736
Type: Neutral
Formula: C13H20ClNO
SMILES:   Clc1cc(ccc1)C(O)C(NC(C)(C)C)C
InChI:   InChI=1/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.762 g/mol  logS: -2.96597  SlogP: 3.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127504  Sterimol/B1: 2.22857  Sterimol/B2: 3.02505  Sterimol/B3: 4.445
  Sterimol/B4: 6.05463  Sterimol/L: 13.4428 
 
 Surface and Volume Properties
  Accessible surface: 459.972  Positive charged surface: 247.653  Negative charged surface: 212.319  Volume: 245.25
  Hydrophobic surface: 348.113  Hydrophilic surface: 111.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03078737
PUBCHEM-ZINC03869639