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IBS-ZINC04046244

 MMsINC code: MMs01877657
Type: Neutral
Formula: C16H18O5
SMILES:   O1c2c(ccc(OC(C)C)c2)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C16H18O5/c1-9(2)20-11-4-5-12-10(3)13(6-7-15(17)18)16(19)21-14(12)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.315 g/mol  logS: -3.57547  SlogP: 3.0311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427777  Sterimol/B1: 2.29791  Sterimol/B2: 3.05882  Sterimol/B3: 3.43795
  Sterimol/B4: 6.35697  Sterimol/L: 16.9678 
 
 Surface and Volume Properties
  Accessible surface: 524.915  Positive charged surface: 314.602  Negative charged surface: 210.313  Volume: 274.5
  Hydrophobic surface: 327.092  Hydrophilic surface: 197.823
 
 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


MMs01877658
IBS-ZINC04046244