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PUBCHEM-ZINC05357256

 MMsINC code: MMs03247420
Type: Neutral
Formula: C16H18O3
SMILES:   O(C)c1cc2c(cc(cc2)CC(C(O)=O)(C)C)cc1
InChI:   InChI=1/C16H18O3/c1-16(2,15(17)18)10-11-4-5-13-9-14(19-3)7-6-12(13)8-11/h4-9H,10H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.317 g/mol  logS: -3.62947  SlogP: 3.50167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595338  Sterimol/B1: 2.40205  Sterimol/B2: 3.58173  Sterimol/B3: 4.38051
  Sterimol/B4: 4.79517  Sterimol/L: 16.2971 
 
 Surface and Volume Properties
  Accessible surface: 479.963  Positive charged surface: 304.866  Negative charged surface: 166.959  Volume: 260.875
  Hydrophobic surface: 356.255  Hydrophilic surface: 123.708
 
 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


MMs03247421
PUBCHEM-ZINC05357256