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PUBCHEM-ZINC05599559

 MMsINC code: MMs03319574
Type: Neutral
Formula: C12H12O4
SMILES:   O1C=2C(C=C(CC)C(=O)C=2OC)=CC=C1O
InChI:   InChI=1/C12H12O4/c1-3-7-6-8-4-5-9(13)16-11(8)12(15-2)10(7)14/h4-6,13H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=82.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -3.00768  SlogP: 2.1195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470023  Sterimol/B1: 2.11723  Sterimol/B2: 3.48946  Sterimol/B3: 4.84237
  Sterimol/B4: 4.89473  Sterimol/L: 12.6766 
 
 Surface and Volume Properties
  Accessible surface: 411.43  Positive charged surface: 268.893  Negative charged surface: 136.607  Volume: 203.375
  Hydrophobic surface: 298.176  Hydrophilic surface: 113.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.