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NCID-ZINC05553848

 MMsINC code: MMs02474955
Type: Neutral
Formula: C13H19NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1cc(ccc1)C
InChI:   InChI=1/C13H19NO5/c1-7-3-2-4-8(5-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10+,11+,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=94.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.297 g/mol  logS: -1.01731  SlogP: -0.79318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166075  Sterimol/B1: 2.25921  Sterimol/B2: 4.67418  Sterimol/B3: 5.67469
  Sterimol/B4: 5.86314  Sterimol/L: 13.5381 
 
 Surface and Volume Properties
  Accessible surface: 492.48  Positive charged surface: 336.803  Negative charged surface: 155.677  Volume: 249.75
  Hydrophobic surface: 312.195  Hydrophilic surface: 180.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.