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PUBCHEM-ZINC01257392

 MMsINC code: MMs02791644
Type: Neutral
Formula: C16H16O3
SMILES:   O(C)c1ccc(cc1)-c1cc(ccc1)CCC(O)=O
InChI:   InChI=1/C16H16O3/c1-19-15-8-6-13(7-9-15)14-4-2-3-12(11-14)5-10-16(17)18/h2-4,6-9,11H,5,10H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -3.77443  SlogP: 3.37937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286701  Sterimol/B1: 2.55048  Sterimol/B2: 2.87764  Sterimol/B3: 3.00584
  Sterimol/B4: 7.36865  Sterimol/L: 15.8141 
 
 Surface and Volume Properties
  Accessible surface: 509.269  Positive charged surface: 304.321  Negative charged surface: 192.733  Volume: 255.625
  Hydrophobic surface: 399.882  Hydrophilic surface: 109.387
 
 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


MMs02791645
PUBCHEM-ZINC01257392