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PUBCHEM-ZINC04531861

 MMsINC code: MMs03130023
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-/m1/s1

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Potential Energy
Epot(MMFF94)=80.3767 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: 0.0781163  Sterimol/B1: 2.68919  Sterimol/B2: 3.31289  Sterimol/B3: 3.66733
  Sterimol/B4: 4.79486  Sterimol/L: 14.2102 
 
 Surface and Volume Properties
  Accessible surface: 456.829  Positive charged surface: 307.312  Negative charged surface: 149.517  Volume: 225.625
  Hydrophobic surface: 309.09  Hydrophilic surface: 147.739
 
 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.