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NCID-ZINC05813452

 MMsINC code: MMs02502130
Type: Neutral
Formula: C18H22N2O4
SMILES:   O1C2C(C3=C(C(=O)NCC3)C1O)C(C)C(C1=C2C(=O)NCC1)C=C
InChI:   InChI=1/C18H22N2O4/c1-3-9-8(2)12-11-5-7-20-17(22)14(11)18(23)24-15(12)13-10(9)4-6-19-16(13)21/h3,8-9,12,15,18,23H,1,4-7H2,2H3,(H,19,21)(H,20,22)/t8-,9+,12+,15+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=59.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.83224  SlogP: 0.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957959  Sterimol/B1: 1.971  Sterimol/B2: 4.05003  Sterimol/B3: 4.81658
  Sterimol/B4: 6.96623  Sterimol/L: 13.7487 
 
 Surface and Volume Properties
  Accessible surface: 524.157  Positive charged surface: 379.5  Negative charged surface: 144.657  Volume: 303.75
  Hydrophobic surface: 285.172  Hydrophilic surface: 238.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.