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PUBCHEM-ZINC05178293

 MMsINC code: MMs03220735
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)=36.036 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: 0.127148  Sterimol/B1: 2.38434  Sterimol/B2: 2.45115  Sterimol/B3: 5.29589
  Sterimol/B4: 9.68587  Sterimol/L: 12.5243 
 
 Surface and Volume Properties
  Accessible surface: 582.507  Positive charged surface: 271.702  Negative charged surface: 252.876  Volume: 270.75
  Hydrophobic surface: 418.24  Hydrophilic surface: 164.267
 
 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.