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PUBCHEM-ZINC01530543

 MMsINC code: MMs02813360
Type: Neutral
Formula: C8H10O4
SMILES:   OC1(C(O)=O)C(=CC=CC1O)C
InChI:   InChI=1/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=50.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -0.35873  SlogP: -0.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.452388  Sterimol/B1: 2.69996  Sterimol/B2: 3.51198  Sterimol/B3: 3.56016
  Sterimol/B4: 5.36661  Sterimol/L: 8.77978 
 
 Surface and Volume Properties
  Accessible surface: 332.076  Positive charged surface: 209.398  Negative charged surface: 122.678  Volume: 153.125
  Hydrophobic surface: 171.976  Hydrophilic surface: 160.1
 
 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


MMs02813361
PUBCHEM-ZINC01530543