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IBS-ZINC01900474

 MMsINC code: MMs01780216
Type: Neutral
Formula: C19H21NO4
SMILES:   O=C1N(C(=O)C2C1C1(CCC2CC1)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C19H21NO4/c1-2-24-18(23)19-10-8-12(9-11-19)14-15(19)17(22)20(16(14)21)13-6-4-3-5-7-13/h3-7,12,14-15H,2,8-11H2,1H3/t12-,14-,15-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=141.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -3.7045  SlogP: 2.5455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735514  Sterimol/B1: 2.52958  Sterimol/B2: 3.33191  Sterimol/B3: 3.87936
  Sterimol/B4: 7.88428  Sterimol/L: 15.6678 
 
 Surface and Volume Properties
  Accessible surface: 547.098  Positive charged surface: 359.467  Negative charged surface: 187.631  Volume: 303.375
  Hydrophobic surface: 454.79  Hydrophilic surface: 92.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.