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CHEMBRIDGE-ZINC00455021

 MMsINC code: MMs00620340
Type: Neutral
Formula: C17H20O5
SMILES:   O1c2c(ccc(OC(C(OCC)=O)C)c2C)C(=CC1=O)CC
InChI:   InChI=1/C17H20O5/c1-5-12-9-15(18)22-16-10(3)14(8-7-13(12)16)21-11(4)17(19)20-6-2/h7-9,11H,5-6H2,1-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -4.89006  SlogP: 3.03782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560267  Sterimol/B1: 2.22356  Sterimol/B2: 2.51349  Sterimol/B3: 4.97772
  Sterimol/B4: 7.60473  Sterimol/L: 16.8278 
 
 Surface and Volume Properties
  Accessible surface: 564.651  Positive charged surface: 368.103  Negative charged surface: 196.548  Volume: 295.875
  Hydrophobic surface: 403.683  Hydrophilic surface: 160.968
 
 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.