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PUBCHEM-ZINC05357720

 MMsINC code: MMs03247569
Type: Neutral
Formula: C16H22O4
SMILES:   O(C1CCCCC1O)c1ccc(cc1)C(C(O)=O)(C)C
InChI:   InChI=1/C16H22O4/c1-16(2,15(18)19)11-7-9-12(10-8-11)20-14-6-4-3-5-13(14)17/h7-10,13-14,17H,3-6H2,1-2H3,(H,18,19)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.348 g/mol  logS: -2.62305  SlogP: 2.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725117  Sterimol/B1: 2.96183  Sterimol/B2: 3.1288  Sterimol/B3: 4.09381
  Sterimol/B4: 5.1  Sterimol/L: 14.6439 
 
 Surface and Volume Properties
  Accessible surface: 517.421  Positive charged surface: 351.086  Negative charged surface: 166.335  Volume: 275.375
  Hydrophobic surface: 354.377  Hydrophilic surface: 163.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03247570
PUBCHEM-ZINC05357720