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PUBCHEM-ZINC05553442

 MMsINC code: MMs03305316
Type: Neutral
Formula: C22H32O3
SMILES:   OC(=O)c1ccccc1C(CCCC)C\C=C\C=C\CCCC(O)C
InChI:   InChI=1/C22H32O3/c1-3-4-14-19(20-16-11-12-17-21(20)22(24)25)15-10-8-6-5-7-9-13-18(2)23/h5-6,8,10-12,16-19,23H,3-4,7,9,13-15H2,1-2H3,(H,24,25)/b6-5+,10-8+/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -6.94803  SlogP: 5.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986625  Sterimol/B1: 2.15149  Sterimol/B2: 4.50838  Sterimol/B3: 4.90076
  Sterimol/B4: 8.28746  Sterimol/L: 20.1046 
 
 Surface and Volume Properties
  Accessible surface: 697.544  Positive charged surface: 479.42  Negative charged surface: 218.124  Volume: 376.75
  Hydrophobic surface: 524.818  Hydrophilic surface: 172.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03305317
PUBCHEM-ZINC05553442