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CHEMDIV-ZINC00133408

 MMsINC code: MMs00834273
Type: Neutral
Formula: C16H18O5
SMILES:   o1c(ccc1COc1ccc(cc1OC)CCC)C(O)=O
InChI:   InChI=1/C16H18O5/c1-3-4-11-5-7-13(15(9-11)19-2)20-10-12-6-8-14(21-12)16(17)18/h5-9H,3-4,10H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.315 g/mol  logS: -4.63179  SlogP: 3.78427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534805  Sterimol/B1: 3.04429  Sterimol/B2: 3.71779  Sterimol/B3: 4.02055
  Sterimol/B4: 6.60491  Sterimol/L: 18.0861 
 
 Surface and Volume Properties
  Accessible surface: 569.322  Positive charged surface: 377.332  Negative charged surface: 191.991  Volume: 279.875
  Hydrophobic surface: 412.016  Hydrophilic surface: 157.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00834274
CHEMDIV-ZINC00133408