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PEAKDALE-ZINC01495963

 MMsINC code: MMs02609694
Type: Neutral
Formula: C18H20N2O6
SMILES:   O1CCc2cc(ccc12)C(Oc1nc(OC)cc(OC)n1)C(OCC)=O
InChI:   InChI=1/C18H20N2O6/c1-4-24-17(21)16(12-5-6-13-11(9-12)7-8-25-13)26-18-19-14(22-2)10-15(20-18)23-3/h5-6,9-10,16H,4,7-8H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=50.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -4.40067  SlogP: 2.20737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192321  Sterimol/B1: 2.32134  Sterimol/B2: 2.92547  Sterimol/B3: 6.11544
  Sterimol/B4: 9.51796  Sterimol/L: 15.6918 
 
 Surface and Volume Properties
  Accessible surface: 642.795  Positive charged surface: 481.69  Negative charged surface: 161.105  Volume: 334.5
  Hydrophobic surface: 524.427  Hydrophilic surface: 118.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.