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IBS-ZINC04045927

 MMsINC code: MMs01877635
Type: Neutral
Formula: C15H16O5
SMILES:   O1c2c(ccc(OC(C)C)c2)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C15H16O5/c1-8(2)19-10-4-5-11-9(3)12(7-14(16)17)15(18)20-13(11)6-10/h4-6,8H,7H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -3.69355  SlogP: 2.641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504036  Sterimol/B1: 2.46156  Sterimol/B2: 2.96746  Sterimol/B3: 3.37952
  Sterimol/B4: 6.35931  Sterimol/L: 15.5054 
 
 Surface and Volume Properties
  Accessible surface: 494.75  Positive charged surface: 299.942  Negative charged surface: 194.808  Volume: 256.375
  Hydrophobic surface: 306.022  Hydrophilic surface: 188.728
 
 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


MMs01877636
IBS-ZINC04045927