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IBS-ZINC00107614

 MMsINC code: MMs01730066
Type: Neutral
Formula: C18H20O5
SMILES:   O1c2c(C3=C(CCCCC3)C1=O)ccc(OC(C(O)=O)C)c2C
InChI:   InChI=1/C18H20O5/c1-10-15(22-11(2)17(19)20)9-8-13-12-6-4-3-5-7-14(12)18(21)23-16(10)13/h8-9,11H,3-7H2,1-2H3,(H,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -5.09587  SlogP: 3.48362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450553  Sterimol/B1: 2.20617  Sterimol/B2: 3.11729  Sterimol/B3: 3.40311
  Sterimol/B4: 7.0133  Sterimol/L: 16.1981 
 
 Surface and Volume Properties
  Accessible surface: 534.646  Positive charged surface: 346.768  Negative charged surface: 187.878  Volume: 294
  Hydrophobic surface: 369.209  Hydrophilic surface: 165.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01730067
IBS-ZINC00107614