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NCID-ZINC01729244

 MMsINC code: MMs02352365
Type: Neutral
Formula: C11H14O3
SMILES:   O(C)c1cc(ccc1)CCCC(O)=O
InChI:   InChI=1/C11H14O3/c1-14-10-6-2-4-9(8-10)5-3-7-11(12)13/h2,4,6,8H,3,5,7H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.86327  SlogP: 2.10247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674589  Sterimol/B1: 2.40986  Sterimol/B2: 3.33658  Sterimol/B3: 3.55854
  Sterimol/B4: 5.57493  Sterimol/L: 14.1713 
 
 Surface and Volume Properties
  Accessible surface: 423.531  Positive charged surface: 288.269  Negative charged surface: 135.263  Volume: 194.375
  Hydrophobic surface: 314.909  Hydrophilic surface: 108.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02352366
NCID-ZINC01729244