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NCID-ZINC01623092

 MMsINC code: MMs02270568
Type: Neutral
Formula: C16H15NO4
SMILES:   O=C1c2c(N(C)C(=O)C1(CC#C)C(OCC)=O)cccc2
InChI:   InChI=1/C16H15NO4/c1-4-10-16(15(20)21-5-2)13(18)11-8-6-7-9-12(11)17(3)14(16)19/h1,6-9H,5,10H2,2-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.299 g/mol  logS: -3.10172  SlogP: 1.41851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228151  Sterimol/B1: 2.60708  Sterimol/B2: 3.90042  Sterimol/B3: 5.39596
  Sterimol/B4: 6.14669  Sterimol/L: 12.2479 
 
 Surface and Volume Properties
  Accessible surface: 496.723  Positive charged surface: 305.014  Negative charged surface: 191.709  Volume: 268.25
  Hydrophobic surface: 399.215  Hydrophilic surface: 97.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.