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IBS-ZINC02093734

 MMsINC code: MMs01782958
Type: Neutral
Formula: C17H20O5
SMILES:   O1c2c(ccc(OCCC)c2C)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C17H20O5/c1-4-9-21-14-7-5-12-10(2)13(6-8-15(18)19)17(20)22-16(12)11(14)3/h5,7H,4,6,8-9H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -3.6105  SlogP: 3.34112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030522  Sterimol/B1: 3.10758  Sterimol/B2: 3.21767  Sterimol/B3: 3.28918
  Sterimol/B4: 5.89697  Sterimol/L: 18.7598 
 
 Surface and Volume Properties
  Accessible surface: 565  Positive charged surface: 357.24  Negative charged surface: 207.76  Volume: 292.375
  Hydrophobic surface: 395.383  Hydrophilic surface: 169.617
 
 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


MMs01782959
IBS-ZINC02093734