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PUBCHEM-ZINC06256052

 MMsINC code: MMs03641502
Type: Neutral
Formula: C13H19NO4
SMILES:   O1C(CNc2ccc(cc2)C)C(O)C(O)C1CO
InChI:   InChI=1/C13H19NO4/c1-8-2-4-9(5-3-8)14-6-10-12(16)13(17)11(7-15)18-10/h2-5,10-17H,6-7H2,1H3/t10-,11+,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -1.33912  SlogP: -0.11158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597907  Sterimol/B1: 2.63187  Sterimol/B2: 4.08948  Sterimol/B3: 4.41448
  Sterimol/B4: 4.65967  Sterimol/L: 15.0812 
 
 Surface and Volume Properties
  Accessible surface: 499.039  Positive charged surface: 355.815  Negative charged surface: 143.224  Volume: 243.875
  Hydrophobic surface: 350.83  Hydrophilic surface: 148.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.