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CHEMBRIDGE-ZINC04040172

 MMsINC code: MMs00760435
Type: Neutral
Formula: C18H20O3
SMILES:   O(C(C)C)c1ccc(cc1)C(CC(O)=O)c1ccccc1
InChI:   InChI=1/C18H20O3/c1-13(2)21-16-10-8-15(9-11-16)17(12-18(19)20)14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,19,20)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -3.64493  SlogP: 4.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135097  Sterimol/B1: 2.92157  Sterimol/B2: 4.06982  Sterimol/B3: 5.51546
  Sterimol/B4: 6.07686  Sterimol/L: 14.1604 
 
 Surface and Volume Properties
  Accessible surface: 543.715  Positive charged surface: 336.987  Negative charged surface: 206.728  Volume: 288
  Hydrophobic surface: 412.097  Hydrophilic surface: 131.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00760436
CHEMBRIDGE-ZINC04040172