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IBS-ZINC00488243

 MMsINC code: MMs01737362
Type: Neutral
Formula: C15H16O5
SMILES:   O1c2c(ccc(OC(=O)C)c2)C(C)=C(CC(O)C)C1=O
InChI:   InChI=1/C15H16O5/c1-8(16)6-13-9(2)12-5-4-11(19-10(3)17)7-14(12)20-15(13)18/h4-5,7-8,16H,6H2,1-3H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -3.4711  SlogP: 2.0753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385729  Sterimol/B1: 2.19865  Sterimol/B2: 2.58298  Sterimol/B3: 3.93312
  Sterimol/B4: 6.48183  Sterimol/L: 16.3534 
 
 Surface and Volume Properties
  Accessible surface: 502.222  Positive charged surface: 301.464  Negative charged surface: 200.758  Volume: 253.5
  Hydrophobic surface: 350.671  Hydrophilic surface: 151.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.