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PUBCHEM-ZINC03748248

 MMsINC code: MMs03068759
Type: Neutral
Formula: C16H20N2O3
SMILES:   O(CC)c1ccc(cc1-c1n[nH]c(c1)C(O)=O)C(CC)C
InChI:   InChI=1/C16H20N2O3/c1-4-10(3)11-6-7-15(21-5-2)12(8-11)13-9-14(16(19)20)18-17-13/h6-10H,4-5H2,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=54.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -4.73559  SlogP: 3.6871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563106  Sterimol/B1: 2.41489  Sterimol/B2: 4.82892  Sterimol/B3: 5.30195
  Sterimol/B4: 7.8072  Sterimol/L: 14.4978 
 
 Surface and Volume Properties
  Accessible surface: 551.92  Positive charged surface: 369.527  Negative charged surface: 182.393  Volume: 286.5
  Hydrophobic surface: 328.002  Hydrophilic surface: 223.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03068760
PUBCHEM-ZINC03748248