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IBS-ZINC02148149

 MMsINC code: MMs01795375
Type: Neutral
Formula: C17H20O5
SMILES:   O1c2c(ccc(OCCC)c2C)C(C)=C(CC(OC)=O)C1=O
InChI:   InChI=1/C17H20O5/c1-5-8-21-14-7-6-12-10(2)13(9-15(18)20-4)17(19)22-16(12)11(14)3/h6-7H,5,8-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -4.14091  SlogP: 3.03942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492689  Sterimol/B1: 3.17586  Sterimol/B2: 3.20618  Sterimol/B3: 3.74451
  Sterimol/B4: 5.86276  Sterimol/L: 18.7448 
 
 Surface and Volume Properties
  Accessible surface: 574.384  Positive charged surface: 401.311  Negative charged surface: 173.073  Volume: 294.75
  Hydrophobic surface: 470.142  Hydrophilic surface: 104.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.