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NCID-ZINC01678797

 MMsINC code: MMs02313468
Type: Neutral
Formula: C12H16O4
SMILES:   O(C)c1cc(ccc1O)CCCCC(O)=O
InChI:   InChI=1/C12H16O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.01654  SlogP: 2.19817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554905  Sterimol/B1: 2.25306  Sterimol/B2: 2.77949  Sterimol/B3: 3.24679
  Sterimol/B4: 7.21109  Sterimol/L: 15.1547 
 
 Surface and Volume Properties
  Accessible surface: 470.86  Positive charged surface: 333.983  Negative charged surface: 136.877  Volume: 217.75
  Hydrophobic surface: 313.876  Hydrophilic surface: 156.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02313469
NCID-ZINC01678797