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IBS-ZINC00138880

 MMsINC code: MMs01730691
Type: Neutral
Formula: C18H18O5
SMILES:   O1CCCOc2c1cc(cc2)CC(=O)c1ccc(O)c(C)c1O
InChI:   InChI=1/C18H18O5/c1-11-14(19)5-4-13(18(11)21)15(20)9-12-3-6-16-17(10-12)23-8-2-7-22-16/h3-6,10,19,21H,2,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.337 g/mol  logS: -3.4071  SlogP: 2.99289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649518  Sterimol/B1: 2.54116  Sterimol/B2: 3.09899  Sterimol/B3: 4.9685
  Sterimol/B4: 5.61379  Sterimol/L: 17.1018 
 
 Surface and Volume Properties
  Accessible surface: 549.74  Positive charged surface: 381.011  Negative charged surface: 168.728  Volume: 293.75
  Hydrophobic surface: 430.056  Hydrophilic surface: 119.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.