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NANOSIN-ZINC04258328

 MMsINC code: MMs02205830
Type: Neutral
Formula: C17H18N2O3
SMILES:   O1c2c(cc(CCCC)c(O)c2)C(=O)C(c2n[nH]cc2)=C1C
InChI:   InChI=1/C17H18N2O3/c1-3-4-5-11-8-12-15(9-14(11)20)22-10(2)16(17(12)21)13-6-7-18-19-13/h6-9,20H,3-5H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=67.6947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -4.49858  SlogP: 3.46417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0342211  Sterimol/B1: 2.1503  Sterimol/B2: 3.70033  Sterimol/B3: 4.42558
  Sterimol/B4: 6.07526  Sterimol/L: 17.2531 
 
 Surface and Volume Properties
  Accessible surface: 543.414  Positive charged surface: 353.351  Negative charged surface: 190.062  Volume: 284.25
  Hydrophobic surface: 374.988  Hydrophilic surface: 168.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.