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CHEMBRIDGE-ZINC00258290

 MMsINC code: MMs00598577
Type: Neutral
Formula: C16H18O5
SMILES:   O1c2c(ccc(OC(CC)C(OCC)=O)c2)C(=CC1=O)C
InChI:   InChI=1/C16H18O5/c1-4-13(16(18)19-5-2)20-11-6-7-12-10(3)8-15(17)21-14(12)9-11/h6-9,13H,4-5H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.315 g/mol  logS: -4.41614  SlogP: 2.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102015  Sterimol/B1: 2.37365  Sterimol/B2: 3.50595  Sterimol/B3: 5.76177
  Sterimol/B4: 5.87235  Sterimol/L: 16.6732 
 
 Surface and Volume Properties
  Accessible surface: 538.941  Positive charged surface: 334.119  Negative charged surface: 204.821  Volume: 278.75
  Hydrophobic surface: 392.458  Hydrophilic surface: 146.483
 
 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.