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PUBCHEM-ZINC04824451

 MMsINC code: MMs03175761
Type: Neutral
Formula: C19H26O4
SMILES:   O(C(CC(C)C)C1CCCCC1)C(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C19H26O4/c1-13(2)12-17(14-8-4-3-5-9-14)23-19(22)16-11-7-6-10-15(16)18(20)21/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H,20,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.413 g/mol  logS: -5.4698  SlogP: 4.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130863  Sterimol/B1: 2.22826  Sterimol/B2: 2.76077  Sterimol/B3: 5.46048
  Sterimol/B4: 8.23488  Sterimol/L: 13.294 
 
 Surface and Volume Properties
  Accessible surface: 577.193  Positive charged surface: 393.24  Negative charged surface: 183.953  Volume: 324.25
  Hydrophobic surface: 444.485  Hydrophilic surface: 132.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03175762
PUBCHEM-ZINC04824451