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PUBCHEM-ZINC04204153

MMsINC code: MMs03100024

Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)C(N)CC(C)c1ccccc1
InChI:   InChI=1/C11H15NO2/c1-8(7-10(12)11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.1681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.8241  SlogP: 1.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171474  Sterimol/B1: 2.10362  Sterimol/B2: 3.49271  Sterimol/B3: 4.16744
  Sterimol/B4: 5.53666  Sterimol/L: 12.163 
 
 Surface and Volume Properties
  Accessible surface: 413.072  Positive charged surface: 246.814  Negative charged surface: 166.259  Volume: 198.125
  Hydrophobic surface: 248.721  Hydrophilic surface: 164.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.