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ACROSORGANICS-ZINC02389366

 MMsINC code: MMs00013589
Type: Neutral
Formula: C8H10O4
SMILES:   OC1C(O)C(=CC=C1C(O)=O)C
InChI:   InChI=1/C8H10O4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,6-7,9-10H,1H3,(H,11,12)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=32.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -0.36832  SlogP: -0.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110138  Sterimol/B1: 2.82596  Sterimol/B2: 3.60037  Sterimol/B3: 3.96088
  Sterimol/B4: 4.11589  Sterimol/L: 10.7219 
 
 Surface and Volume Properties
  Accessible surface: 343.45  Positive charged surface: 221.922  Negative charged surface: 121.528  Volume: 152.75
  Hydrophobic surface: 173.959  Hydrophilic surface: 169.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00013590
ACROSORGANICS-ZINC02389366