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SIAL-ZINC00392685

 MMsINC code: MMs03912120
Type: Neutral
Formula: C12H17NO4
SMILES:   O1CC(O)C(O)C(O)C1Nc1ccc(cc1)C
InChI:   InChI=1/C12H17NO4/c1-7-2-4-8(5-3-7)13-12-11(16)10(15)9(14)6-17-12/h2-5,9-16H,6H2,1H3/t9-,10+,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=82.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.21985  SlogP: -0.15408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568585  Sterimol/B1: 2.86267  Sterimol/B2: 2.88802  Sterimol/B3: 3.55924
  Sterimol/B4: 4.79083  Sterimol/L: 14.1854 
 
 Surface and Volume Properties
  Accessible surface: 455.591  Positive charged surface: 308.765  Negative charged surface: 146.827  Volume: 224.875
  Hydrophobic surface: 310.423  Hydrophilic surface: 145.168
 
 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.