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ENAMINE-ZINC04950253

 MMsINC code: MMs01569599
Type: Neutral
Formula: C15H28N2O4
SMILES:   OC(CNC(=O)CC1(CCCC1)CC(=O)NCC(O)C)C
InChI:   InChI=1/C15H28N2O4/c1-11(18)9-16-13(20)7-15(5-3-4-6-15)8-14(21)17-10-12(2)19/h11-12,18-19H,3-10H2,1-2H3,(H,16,20)(H,17,21)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=58.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.399 g/mol  logS: -2.10947  SlogP: 0.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888618  Sterimol/B1: 2.17042  Sterimol/B2: 2.99871  Sterimol/B3: 3.86845
  Sterimol/B4: 9.43713  Sterimol/L: 15.7613 
 
 Surface and Volume Properties
  Accessible surface: 590.626  Positive charged surface: 453.943  Negative charged surface: 136.684  Volume: 304.5
  Hydrophobic surface: 401.007  Hydrophilic surface: 189.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.