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ACDBLOCKS-ZINC03678300

 MMsINC code: MMs00001353
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(=O)CC(N)c1cccc(C)c1C)CC
InChI:   InChI=1/C13H19NO2/c1-4-16-13(15)8-12(14)11-7-5-6-9(2)10(11)3/h5-7,12H,4,8,14H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.61494  SlogP: 2.35194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711749  Sterimol/B1: 2.35804  Sterimol/B2: 3.39723  Sterimol/B3: 4.02156
  Sterimol/B4: 5.03883  Sterimol/L: 14.6861 
 
 Surface and Volume Properties
  Accessible surface: 468.689  Positive charged surface: 309.702  Negative charged surface: 158.987  Volume: 234.75
  Hydrophobic surface: 367.425  Hydrophilic surface: 101.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00001354
ACDBLOCKS-ZINC03678300