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ENAMINE-ZINC02657157

 MMsINC code: MMs01279755
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)C1CCCCC1=O
InChI:   InChI=1/C18H20N2O3/c1-12-17(18(22)23-16-11-7-6-10-15(16)21)13(2)20(19-12)14-8-4-3-5-9-14/h3-5,8-9,16H,6-7,10-11H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=76.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -3.51472  SlogP: 3.15764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522425  Sterimol/B1: 2.32858  Sterimol/B2: 3.43271  Sterimol/B3: 3.85599
  Sterimol/B4: 7.13225  Sterimol/L: 17.5178 
 
 Surface and Volume Properties
  Accessible surface: 565.548  Positive charged surface: 339.753  Negative charged surface: 225.794  Volume: 305.25
  Hydrophobic surface: 493.713  Hydrophilic surface: 71.835
 
 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.