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NANOSIN-ZINC01504595

 MMsINC code: MMs02194611
Type: Neutral
Formula: C18H18N2O5
SMILES:   o1c(ccc1C(OCC)=O)-c1c(n[nH]c1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C18H18N2O5/c1-4-24-18(22)15-8-7-14(25-15)16-10(2)19-20-17(16)12-6-5-11(23-3)9-13(12)21/h5-9,21H,4H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=97.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.351 g/mol  logS: -5.07361  SlogP: 3.53602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177213  Sterimol/B1: 2.26691  Sterimol/B2: 3.8706  Sterimol/B3: 6.40894
  Sterimol/B4: 8.41665  Sterimol/L: 13.8664 
 
 Surface and Volume Properties
  Accessible surface: 600.249  Positive charged surface: 406.914  Negative charged surface: 193.336  Volume: 316.625
  Hydrophobic surface: 417.561  Hydrophilic surface: 182.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.