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IBS-ZINC00525012

 MMsINC code: MMs01746138
Type: Neutral
Formula: C15H16O5
SMILES:   O1c2c(C(=CC1=O)CCC)c(OCC(O)=O)cc(c2)C
InChI:   InChI=1/C15H16O5/c1-3-4-10-7-14(18)20-12-6-9(2)5-11(15(10)12)19-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -4.65198  SlogP: 2.56092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635981  Sterimol/B1: 2.47043  Sterimol/B2: 3.33316  Sterimol/B3: 5.91709
  Sterimol/B4: 6.50239  Sterimol/L: 12.3308 
 
 Surface and Volume Properties
  Accessible surface: 479.983  Positive charged surface: 295.783  Negative charged surface: 184.2  Volume: 256.625
  Hydrophobic surface: 308.659  Hydrophilic surface: 171.324
 
 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


MMs01746139
IBS-ZINC00525012