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NCID-ZINC04803771

 MMsINC code: MMs02408163
Type: Neutral
Formula: C15H19NO5
SMILES:   O1C(CO)C(O)C(O)C(\N=C/C=C/c2ccccc2)C1O
InChI:   InChI=1/C15H19NO5/c17-9-11-13(18)14(19)12(15(20)21-11)16-8-4-7-10-5-2-1-3-6-10/h1-8,11-15,17-20H,9H2/b7-4+,16-8-/t11-,12+,13+,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=118.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.319 g/mol  logS: -1.35363  SlogP: -0.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713025  Sterimol/B1: 3.11906  Sterimol/B2: 3.52828  Sterimol/B3: 4.83867
  Sterimol/B4: 5.39303  Sterimol/L: 17.0933 
 
 Surface and Volume Properties
  Accessible surface: 535.851  Positive charged surface: 356.351  Negative charged surface: 179.501  Volume: 275.75
  Hydrophobic surface: 334.957  Hydrophilic surface: 200.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.