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PUBCHEM-ZINC05178294

 MMsINC code: MMs03220736
Type: Neutral
Formula: C16H14O4
SMILES:   O1C(CCC1=O)\C=C/C(O)C(=O)CC=C=CC#CC#C
InChI:   InChI=1/C16H14O4/c1-2-3-4-5-6-7-8-14(17)15(18)11-9-13-10-12-16(19)20-13/h1,5,7,9,11,13,15,18H,8,10,12H2/b11-9-/t6-,13+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=54.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.284 g/mol  logS: -3.3009  SlogP: 0.916216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163659  Sterimol/B1: 2.28814  Sterimol/B2: 2.30347  Sterimol/B3: 6.4052
  Sterimol/B4: 6.4342  Sterimol/L: 16.3088 
 
 Surface and Volume Properties
  Accessible surface: 573.893  Positive charged surface: 259.792  Negative charged surface: 256.721  Volume: 271.375
  Hydrophobic surface: 404.352  Hydrophilic surface: 169.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.