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IBS-ZINC02092745

 MMsINC code: MMs01782711
Type: Neutral
Formula: C15H16O5
SMILES:   O1c2c(ccc(OCCC)c2)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C15H16O5/c1-3-6-19-10-4-5-11-9(2)12(8-14(16)17)15(18)20-13(11)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -3.56811  SlogP: 2.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313065  Sterimol/B1: 2.89557  Sterimol/B2: 3.30713  Sterimol/B3: 3.50596
  Sterimol/B4: 4.98116  Sterimol/L: 17.3422 
 
 Surface and Volume Properties
  Accessible surface: 509.763  Positive charged surface: 316.13  Negative charged surface: 193.633  Volume: 256.5
  Hydrophobic surface: 338.883  Hydrophilic surface: 170.88
 
 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


MMs01782712
IBS-ZINC02092745