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PUBCHEM-ZINC01433179

 MMsINC code: MMs02805150
Type: Neutral
Formula: C17H20O5
SMILES:   O(CC)C(=O)\C=C\c1cc(cc(c1)\C=C\C(OCC)=O)CO
InChI:   InChI=1/C17H20O5/c1-3-21-16(19)7-5-13-9-14(11-15(10-13)12-18)6-8-17(20)22-4-2/h5-11,18H,3-4,12H2,1-2H3/b7-5+,8-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -3.58542  SlogP: 2.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192436  Sterimol/B1: 1.97528  Sterimol/B2: 2.41943  Sterimol/B3: 2.87045
  Sterimol/B4: 12.688  Sterimol/L: 14.616 
 
 Surface and Volume Properties
  Accessible surface: 619.574  Positive charged surface: 391.828  Negative charged surface: 227.746  Volume: 301.25
  Hydrophobic surface: 421.267  Hydrophilic surface: 198.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02805151
PUBCHEM-ZINC01433179