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NCID-ZINC01631901

 MMsINC code: MMs02276683
Type: Neutral
Formula: C15H14O5
SMILES:   O(C)C1=C(OC)C(=O)C2=C(C=C(C)C(=O)C(=C2)C)C1=O
InChI:   InChI=1/C15H14O5/c1-7-5-9-10(6-8(2)11(7)16)13(18)15(20-4)14(19-3)12(9)17/h5-6H,1-4H3

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Potential Energy
Epot(MMFF94)=113.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.272 g/mol  logS: -3.13145  SlogP: 1.4145  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468684  Sterimol/B1: 2.21931  Sterimol/B2: 2.77829  Sterimol/B3: 3.67143
  Sterimol/B4: 7.04429  Sterimol/L: 12.5493 
 
 Surface and Volume Properties
  Accessible surface: 482.561  Positive charged surface: 332.02  Negative charged surface: 150.541  Volume: 251.5
  Hydrophobic surface: 380.354  Hydrophilic surface: 102.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.