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CHEMDIV-ZINC00373752

 MMsINC code: MMs00849715
Type: Neutral
Formula: C18H20O3
SMILES:   O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H20O3/c1-18(2,3)15-8-10-16(11-9-15)21-12-13-4-6-14(7-5-13)17(19)20/h4-11H,12H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -5.19214  SlogP: 4.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055274  Sterimol/B1: 2.59653  Sterimol/B2: 2.64553  Sterimol/B3: 4.49937
  Sterimol/B4: 4.75037  Sterimol/L: 18.067 
 
 Surface and Volume Properties
  Accessible surface: 561.26  Positive charged surface: 334.994  Negative charged surface: 226.267  Volume: 291.375
  Hydrophobic surface: 400.163  Hydrophilic surface: 161.097
 
 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


MMs00849716
CHEMDIV-ZINC00373752