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NCID-ZINC06005957

 MMsINC code: MMs02516018
Type: Neutral
Formula: C13H19NO3
SMILES:   O1C(C)C(O)C(N)(CC1OC)c1ccccc1
InChI:   InChI=1/C13H19NO3/c1-9-12(15)13(14,8-11(16-2)17-9)10-6-4-3-5-7-10/h3-7,9,11-12,15H,8,14H2,1-2H3/t9-,11+,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=90.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.69109  SlogP: 1.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18108  Sterimol/B1: 2.35176  Sterimol/B2: 3.58583  Sterimol/B3: 4.26335
  Sterimol/B4: 6.22137  Sterimol/L: 13.1788 
 
 Surface and Volume Properties
  Accessible surface: 441.559  Positive charged surface: 323.055  Negative charged surface: 118.504  Volume: 235.75
  Hydrophobic surface: 343.438  Hydrophilic surface: 98.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.