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CHEMBRIDGE-ZINC00082636

 MMsINC code: MMs00586744
Type: Neutral
Formula: C17H20O5
SMILES:   O1c2c(ccc(OC(C(OCC)=O)C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C17H20O5/c1-4-6-12-9-16(18)22-15-10-13(7-8-14(12)15)21-11(3)17(19)20-5-2/h7-11H,4-6H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -5.24481  SlogP: 3.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038341  Sterimol/B1: 2.54617  Sterimol/B2: 3.30216  Sterimol/B3: 3.65389
  Sterimol/B4: 7.50799  Sterimol/L: 18.5887 
 
 Surface and Volume Properties
  Accessible surface: 580.38  Positive charged surface: 371.563  Negative charged surface: 208.816  Volume: 293.625
  Hydrophobic surface: 403.159  Hydrophilic surface: 177.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.