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PUBCHEM-ZINC05606301

 MMsINC code: MMs03322928
Type: Neutral
Formula: C17H22O3
SMILES:   O(CCC/1(CCCC\C\1=C/C(O)=O)c1ccccc1)C
InChI:   InChI=1/C17H22O3/c1-20-12-11-17(14-7-3-2-4-8-14)10-6-5-9-15(17)13-16(18)19/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,19)/b15-13+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.36 g/mol  logS: -3.91456  SlogP: 3.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315159  Sterimol/B1: 2.29834  Sterimol/B2: 3.92541  Sterimol/B3: 5.5115
  Sterimol/B4: 7.60507  Sterimol/L: 13.1396 
 
 Surface and Volume Properties
  Accessible surface: 510.135  Positive charged surface: 357.544  Negative charged surface: 152.591  Volume: 277.25
  Hydrophobic surface: 406.275  Hydrophilic surface: 103.86
 
 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


MMs03322929
PUBCHEM-ZINC05606301