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PUBCHEM-ZINC04531863

 MMsINC code: MMs03130024
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)=82.7353 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: 0.0752913  Sterimol/B1: 2.92585  Sterimol/B2: 3.12113  Sterimol/B3: 3.74145
  Sterimol/B4: 4.49354  Sterimol/L: 14.1161 
 
 Surface and Volume Properties
  Accessible surface: 454.708  Positive charged surface: 306.821  Negative charged surface: 147.888  Volume: 225.75
  Hydrophobic surface: 303.196  Hydrophilic surface: 151.512
 
 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.