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PUBCHEM-ZINC05736048

 MMsINC code: MMs03365936
Type: Neutral
Formula: C12H17NO2
SMILES:   OC(=O)CCC1C2C(NC1C)C=CC=C2
InChI:   InChI=1/C12H17NO2/c1-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13-8/h2-5,8-11,13H,6-7H2,1H3,(H,14,15)/t8-,9+,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=51.2601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -0.90635  SlogP: 1.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2186  Sterimol/B1: 2.21254  Sterimol/B2: 2.33774  Sterimol/B3: 4.91799
  Sterimol/B4: 5.83553  Sterimol/L: 12.3923 
 
 Surface and Volume Properties
  Accessible surface: 410.622  Positive charged surface: 283.149  Negative charged surface: 127.474  Volume: 208.875
  Hydrophobic surface: 248.733  Hydrophilic surface: 161.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.