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NCID-ZINC05486470

 MMsINC code: MMs02465454
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)=105.55 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: 0.0776925  Sterimol/B1: 2.29534  Sterimol/B2: 2.78326  Sterimol/B3: 3.99775
  Sterimol/B4: 7.39979  Sterimol/L: 14.6983 
 
 Surface and Volume Properties
  Accessible surface: 495.291  Positive charged surface: 333.45  Negative charged surface: 161.841  Volume: 255.5
  Hydrophobic surface: 313.502  Hydrophilic surface: 181.789
 
 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.