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ASINEX-ZINC03897439

 MMsINC code: MMs00292516
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)=95.819 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: 0.0901044  Sterimol/B1: 2.15286  Sterimol/B2: 3.29925  Sterimol/B3: 3.46624
  Sterimol/B4: 6.29983  Sterimol/L: 13.1345 
 
 Surface and Volume Properties
  Accessible surface: 438.125  Positive charged surface: 283.446  Negative charged surface: 154.679  Volume: 226.125
  Hydrophobic surface: 276.011  Hydrophilic surface: 162.114
 
 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.