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PUBCHEM-ZINC03748334

 MMsINC code: MMs03068819
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(CC)c1cc(OCC)c2c(cccc2)c1-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C18H18N2O4/c1-3-23-15-10-16(24-4-2)17(12-8-6-5-7-11(12)15)13-9-14(18(21)22)20-19-13/h5-10H,3-4H2,1-2H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=71.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.97148  SlogP: 3.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315698  Sterimol/B1: 3.0474  Sterimol/B2: 3.16417  Sterimol/B3: 5.79906
  Sterimol/B4: 7.43003  Sterimol/L: 16.4336 
 
 Surface and Volume Properties
  Accessible surface: 577.929  Positive charged surface: 367.294  Negative charged surface: 200.058  Volume: 307.25
  Hydrophobic surface: 371.563  Hydrophilic surface: 206.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03068820
PUBCHEM-ZINC03748334