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PUBCHEM-ZINC06683649

 MMsINC code: MMs03838415
Type: Neutral
Formula: C20H18O3
SMILES:   O=C/1c2c(CC\C\1=C/c1ccc(cc1)C(O)=O)c(cc(c2)C)C
InChI:   InChI=1/C20H18O3/c1-12-9-13(2)17-8-7-16(19(21)18(17)10-12)11-14-3-5-15(6-4-14)20(22)23/h3-6,9-11H,7-8H2,1-2H3,(H,22,23)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.361 g/mol  logS: -5.26958  SlogP: 4.21411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457125  Sterimol/B1: 2.03289  Sterimol/B2: 2.75532  Sterimol/B3: 3.63664
  Sterimol/B4: 8.66123  Sterimol/L: 15.6982 
 
 Surface and Volume Properties
  Accessible surface: 547.296  Positive charged surface: 324.289  Negative charged surface: 223.006  Volume: 301.25
  Hydrophobic surface: 427.633  Hydrophilic surface: 119.663
 
 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


MMs03838416
PUBCHEM-ZINC06683649