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CHEMBRIDGE-ZINC04040636

 MMsINC code: MMs00760468
Type: Neutral
Formula: C19H22O3
SMILES:   O(C(C)C)c1ccc(cc1)C(CC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H22O3/c1-13(2)22-17-10-8-16(9-11-17)18(12-19(20)21)15-6-4-14(3)5-7-15/h4-11,13,18H,12H2,1-3H3,(H,20,21)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.382 g/mol  logS: -4.11885  SlogP: 4.38882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104326  Sterimol/B1: 2.48116  Sterimol/B2: 3.95669  Sterimol/B3: 4.05299
  Sterimol/B4: 9.38783  Sterimol/L: 15.3941 
 
 Surface and Volume Properties
  Accessible surface: 565.171  Positive charged surface: 358.65  Negative charged surface: 206.521  Volume: 309.5
  Hydrophobic surface: 433.155  Hydrophilic surface: 132.016
 
 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


MMs00760469
CHEMBRIDGE-ZINC04040636