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OAKWOOD-ZINC02534228

 MMsINC code: MMs02544891
Type: Neutral
Formula: C15H14O4
SMILES:   o1c(ccc1COc1ccccc1CC=C)C(O)=O
InChI:   InChI=1/C15H14O4/c1-2-5-11-6-3-4-7-13(11)18-10-12-8-9-14(19-12)15(16)17/h2-4,6-9H,1,5,10H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.273 g/mol  logS: -4.23521  SlogP: 3.55167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949114  Sterimol/B1: 2.18931  Sterimol/B2: 3.44714  Sterimol/B3: 3.89567
  Sterimol/B4: 8.32313  Sterimol/L: 14.663 
 
 Surface and Volume Properties
  Accessible surface: 511.895  Positive charged surface: 293.504  Negative charged surface: 218.391  Volume: 250.375
  Hydrophobic surface: 343.61  Hydrophilic surface: 168.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02544892
OAKWOOD-ZINC02534228