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CHEMBRIDGE-ZINC04819763

 MMsINC code: MMs00791765
Type: Neutral
Formula: C16H18O5
SMILES:   O1c2c(ccc(OC(C(O)=O)C)c2C)C(C)=C(CC)C1=O
InChI:   InChI=1/C16H18O5/c1-5-11-8(2)12-6-7-13(20-10(4)15(17)18)9(3)14(12)21-16(11)19/h6-7,10H,5H2,1-4H3,(H,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.315 g/mol  logS: -4.16747  SlogP: 2.94942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504957  Sterimol/B1: 2.51524  Sterimol/B2: 3.9414  Sterimol/B3: 4.11087
  Sterimol/B4: 4.95714  Sterimol/L: 16.378 
 
 Surface and Volume Properties
  Accessible surface: 514.586  Positive charged surface: 317.971  Negative charged surface: 196.614  Volume: 273.875
  Hydrophobic surface: 332.755  Hydrophilic surface: 181.831
 
 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


MMs00791766
CHEMBRIDGE-ZINC04819763