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PUBCHEM-ZINC05763945

 MMsINC code: MMs03377336
Type: Ionized
Formula: C18H21O3-
SMILES:   OCc1ccc2c(c1\C=C\C=C\C(=O)[O-])C(CC(C2)C)C
InChI:   InChI=1/C18H22O3/c1-12-9-13(2)18-14(10-12)7-8-15(11-19)16(18)5-3-4-6-17(20)21/h3-8,12-13,19H,9-11H2,1-2H3,(H,20,21)/p-1/b5-3+,6-4+/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.363 g/mol  logS: -5.93097  SlogP: 2.45037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673618  Sterimol/B1: 2.68741  Sterimol/B2: 3.42498  Sterimol/B3: 3.86503
  Sterimol/B4: 7.34786  Sterimol/L: 15.7727 
 
 Surface and Volume Properties
  Accessible surface: 544.175  Positive charged surface: 344.38  Negative charged surface: 199.796  Volume: 293.875
  Hydrophobic surface: 342.234  Hydrophilic surface: 201.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03377335
PUBCHEM-ZINC05763945