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PUBCHEM-ZINC04217057

 MMsINC code: MMs03102333
Type: Neutral
Formula: C15H21NO4
SMILES:   OC1C(O)C(O)CN(C\C=C\c2ccccc2)C1CO
InChI:   InChI=1/C15H21NO4/c17-10-12-14(19)15(20)13(18)9-16(12)8-4-7-11-5-2-1-3-6-11/h1-7,12-15,17-20H,8-10H2/b7-4+/t12-,13+,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=92.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -1.10083  SlogP: -0.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972811  Sterimol/B1: 3.40675  Sterimol/B2: 4.45064  Sterimol/B3: 4.62606
  Sterimol/B4: 5.06777  Sterimol/L: 15.3477 
 
 Surface and Volume Properties
  Accessible surface: 530.022  Positive charged surface: 363.604  Negative charged surface: 166.417  Volume: 273.375
  Hydrophobic surface: 345.885  Hydrophilic surface: 184.137
 
 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


MMs03102334
PUBCHEM-ZINC04217057