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NCID-ZINC05082981

 MMsINC code: MMs02438229
Type: Neutral
Formula: C15H12O5
SMILES:   O1C(=O)C(C(=O)C)=C(O)C(C(=O)c2ccccc2)=C1C
InChI:   InChI=1/C15H12O5/c1-8(16)11-14(18)12(9(2)20-15(11)19)13(17)10-6-4-3-5-7-10/h3-7,18H,1-2H3

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Potential Energy
Epot(MMFF94)=94.0987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.256 g/mol  logS: -3.68353  SlogP: 2.1012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132348  Sterimol/B1: 2.37064  Sterimol/B2: 3.03751  Sterimol/B3: 4.42364
  Sterimol/B4: 7.23416  Sterimol/L: 13.4745 
 
 Surface and Volume Properties
  Accessible surface: 472.565  Positive charged surface: 247.897  Negative charged surface: 224.668  Volume: 245.875
  Hydrophobic surface: 329.957  Hydrophilic surface: 142.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.