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NCID-ZINC02048245

 MMsINC code: MMs02379998
Type: Neutral
Formula: C16H21NO3
SMILES:   O=C1N(c2c(cc(C)c(c2)C)C(C)(C)C1C(OC)=O)C
InChI:   InChI=1/C16H21NO3/c1-9-7-11-12(8-10(9)2)17(5)14(18)13(15(19)20-6)16(11,3)4/h7-8,13H,1-6H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=64.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -3.80778  SlogP: 2.34664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342038  Sterimol/B1: 2.0955  Sterimol/B2: 4.55839  Sterimol/B3: 4.81099
  Sterimol/B4: 8.03301  Sterimol/L: 12.2779 
 
 Surface and Volume Properties
  Accessible surface: 495.826  Positive charged surface: 349.807  Negative charged surface: 146.019  Volume: 275.25
  Hydrophobic surface: 409.048  Hydrophilic surface: 86.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.