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NANOSIN-ZINC01516501

 MMsINC code: MMs02198782
Type: Neutral
Formula: C17H16N2O5
SMILES:   o1c(ccc1C(OCC)=O)-c1c[nH]nc1-c1c(cc(O)cc1O)C
InChI:   InChI=1/C17H16N2O5/c1-3-23-17(22)14-5-4-13(24-14)11-8-18-19-16(11)15-9(2)6-10(20)7-12(15)21/h4-8,20-21H,3H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=76.1072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.324 g/mol  logS: -4.82181  SlogP: 3.23302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245475  Sterimol/B1: 2.48628  Sterimol/B2: 4.42965  Sterimol/B3: 6.03723
  Sterimol/B4: 6.94389  Sterimol/L: 12.9971 
 
 Surface and Volume Properties
  Accessible surface: 572.996  Positive charged surface: 358.795  Negative charged surface: 214.2  Volume: 297.25
  Hydrophobic surface: 354.108  Hydrophilic surface: 218.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.