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PUBCHEM-ZINC01258217

 MMsINC code: MMs02791967
Type: Neutral
Formula: C16H16O3
SMILES:   O(C)c1ccc(cc1)-c1ccccc1CCC(O)=O
InChI:   InChI=1/C16H16O3/c1-19-14-9-6-13(7-10-14)15-5-3-2-4-12(15)8-11-16(17)18/h2-7,9-10H,8,11H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1546 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: 0.12716  Sterimol/B1: 2.80078  Sterimol/B2: 4.36198  Sterimol/B3: 4.47719
  Sterimol/B4: 6.90245  Sterimol/L: 14.1349 
 
 Surface and Volume Properties
  Accessible surface: 489.271  Positive charged surface: 309.502  Negative charged surface: 177.072  Volume: 253.125
  Hydrophobic surface: 384.166  Hydrophilic surface: 105.105
 
 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


MMs02791968
PUBCHEM-ZINC01258217