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CHEMDIV-ZINC00193410

 MMsINC code: MMs00837643
Type: Neutral
Formula: C17H20O3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C17H20O3/c1-10-4-6-13(7-5-10)16(18)14-8-11(2)12(3)9-15(14)17(19)20/h4-7,14-15H,8-9H2,1-3H3,(H,19,20)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -2.75181  SlogP: 3.62492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824154  Sterimol/B1: 2.50598  Sterimol/B2: 3.71183  Sterimol/B3: 4.08801
  Sterimol/B4: 7.01842  Sterimol/L: 14.6191 
 
 Surface and Volume Properties
  Accessible surface: 513.94  Positive charged surface: 319.489  Negative charged surface: 194.451  Volume: 274
  Hydrophobic surface: 408.369  Hydrophilic surface: 105.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00837644
CHEMDIV-ZINC00193410