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CHEMBRIDGE-ZINC01199764

 MMsINC code: MMs00686255
Type: Neutral
Formula: C12H17NO4
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccccc1
InChI:   InChI=1/C12H17NO4/c1-7-9(14)10(15)11(16)12(17-7)13-8-5-3-2-4-6-8/h2-7,9-16H,1H3/t7-,9-,10-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=88.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.07314  SlogP: -0.074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120161  Sterimol/B1: 2.16003  Sterimol/B2: 3.0307  Sterimol/B3: 3.90832
  Sterimol/B4: 6.01994  Sterimol/L: 12.5845 
 
 Surface and Volume Properties
  Accessible surface: 441.275  Positive charged surface: 285.993  Negative charged surface: 155.283  Volume: 223.75
  Hydrophobic surface: 271.844  Hydrophilic surface: 169.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.