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ENAMINE-ZINC03469890

 MMsINC code: MMs01460909
Type: Neutral
Formula: C19H24N2O5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)NC(CC)C)=O)c1C
InChI:   InChI=1/C19H24N2O5/c1-5-12(2)20-18(22)11-25-19(23)15-7-6-8-16(9-15)24-10-17-13(3)21-26-14(17)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=76.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -3.88678  SlogP: 3.20834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416802  Sterimol/B1: 2.73331  Sterimol/B2: 3.60829  Sterimol/B3: 4.90037
  Sterimol/B4: 6.23243  Sterimol/L: 20.543 
 
 Surface and Volume Properties
  Accessible surface: 680.463  Positive charged surface: 415.193  Negative charged surface: 265.27  Volume: 350.75
  Hydrophobic surface: 527.19  Hydrophilic surface: 153.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.