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NCID-ZINC01658908

 MMsINC code: MMs02296658
Type: Neutral
Formula: C16H16O5
SMILES:   O1\C(\C2OC2C12OCC(OC(=O)C)CC2)=C\C#CC#CC
InChI:   InChI=1/C16H16O5/c1-3-4-5-6-7-13-14-15(20-14)16(21-13)9-8-12(10-18-16)19-11(2)17/h7,12,14-15H,8-10H2,1-2H3/b13-7+/t12-,14+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=53.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.299 g/mol  logS: -3.96689  SlogP: 1.13302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0763078  Sterimol/B1: 3.49401  Sterimol/B2: 3.80622  Sterimol/B3: 4.03385
  Sterimol/B4: 5.48296  Sterimol/L: 18.3522 
 
 Surface and Volume Properties
  Accessible surface: 567.682  Positive charged surface: 316.354  Negative charged surface: 200.769  Volume: 277.5
  Hydrophobic surface: 467.318  Hydrophilic surface: 100.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.