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PUBCHEM-ZINC06579900

MMsINC code: MMs03806775

Type: Neutral
Formula: C13H19NO4
SMILES:   OC1C(N(CC1O)Cc1ccccc1)C(O)CO
InChI:   InChI=1/C13H19NO4/c15-8-11(17)12-13(18)10(16)7-14(12)6-9-4-2-1-3-5-9/h1-5,10-13,15-18H,6-8H2/t10-,11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=93.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -0.59501  SlogP: -0.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131156  Sterimol/B1: 3.00634  Sterimol/B2: 3.84578  Sterimol/B3: 5.07998
  Sterimol/B4: 6.13713  Sterimol/L: 12.2442 
 
 Surface and Volume Properties
  Accessible surface: 462.127  Positive charged surface: 311.874  Negative charged surface: 150.252  Volume: 243.25
  Hydrophobic surface: 282.034  Hydrophilic surface: 180.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03806776
PUBCHEM-ZINC06579900