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NCID-ZINC05486465

MMsINC code: MMs02465453

Type: Neutral
Formula: C13H19NO5
SMILES:   OC(C(O)C(=O)CN(C)c1ccccc1)C(O)CO
InChI:   InChI=1/C13H19NO5/c1-14(9-5-3-2-4-6-9)7-10(16)12(18)13(19)11(17)8-15/h2-6,11-13,15,17-19H,7-8H2,1H3/t11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=109.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.297 g/mol  logS: -0.83348  SlogP: -1.2331  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0625097  Sterimol/B1: 2.12816  Sterimol/B2: 3.26642  Sterimol/B3: 3.35352
  Sterimol/B4: 6.73265  Sterimol/L: 16.0696 
 
 Surface and Volume Properties
  Accessible surface: 498.608  Positive charged surface: 333.154  Negative charged surface: 165.454  Volume: 256.375
  Hydrophobic surface: 320.622  Hydrophilic surface: 177.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.