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PUBCHEM-ZINC02767030

 MMsINC code: MMs02920486
Type: Neutral
Formula: C16H21NO3
SMILES:   O(C(=O)CNC(=O)\C=C\c1ccc(cc1)C(C)C)CC
InChI:   InChI=1/C16H21NO3/c1-4-20-16(19)11-17-15(18)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,17,18)/b10-7+

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Potential Energy
Epot(MMFF94)=50.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -4.27657  SlogP: 2.5025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0197331  Sterimol/B1: 2.82986  Sterimol/B2: 3.62403  Sterimol/B3: 3.62468
  Sterimol/B4: 5.27108  Sterimol/L: 19.7033 
 
 Surface and Volume Properties
  Accessible surface: 580.204  Positive charged surface: 376.125  Negative charged surface: 204.079  Volume: 285.625
  Hydrophobic surface: 415.597  Hydrophilic surface: 164.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.