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NANOSIN-ZINC04763725

 MMsINC code: MMs02212531
Type: Neutral
Formula: C13H18N2O5
SMILES:   OC(C(O)C(O)\C=N\NC(=O)c1ccccc1)C(O)C
InChI:   InChI=1/C13H18N2O5/c1-8(16)11(18)12(19)10(17)7-14-15-13(20)9-5-3-2-4-6-9/h2-8,10-12,16-19H,1H3,(H,15,20)/b14-7+/t8-,10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=102.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -1.2873  SlogP: -1.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041253  Sterimol/B1: 3.57726  Sterimol/B2: 3.59068  Sterimol/B3: 4.05007
  Sterimol/B4: 4.29243  Sterimol/L: 17.9702 
 
 Surface and Volume Properties
  Accessible surface: 534.395  Positive charged surface: 330.17  Negative charged surface: 204.224  Volume: 263.375
  Hydrophobic surface: 296.119  Hydrophilic surface: 238.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.