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NCID-ZINC04536586

 MMsINC code: MMs02390396
Type: Neutral
Formula: C12H17NO4
SMILES:   O1CC(O)C(O)C(O)C1NCc1ccccc1
InChI:   InChI=1/C12H17NO4/c14-9-7-17-12(11(16)10(9)15)13-6-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=64.9929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -0.68997  SlogP: -0.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063348  Sterimol/B1: 2.79164  Sterimol/B2: 3.74591  Sterimol/B3: 4.14121
  Sterimol/B4: 4.23347  Sterimol/L: 14.1781 
 
 Surface and Volume Properties
  Accessible surface: 466.218  Positive charged surface: 324.15  Negative charged surface: 142.068  Volume: 225.375
  Hydrophobic surface: 312.932  Hydrophilic surface: 153.286
 
 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: no related molecules available.