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PUBCHEM-ZINC06486950

 MMsINC code: MMs03761776
Type: Neutral
Formula: C15H16O2
SMILES:   OC(=O)C(C)c1c2c(ccc1)c(ccc2C)C
InChI:   InChI=1/C15H16O2/c1-9-7-8-10(2)14-12(9)5-4-6-13(14)11(3)15(16)17/h4-8,11H,1-3H3,(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=374.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.291 g/mol  logS: -4.44324  SlogP: 3.64474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112647  Sterimol/B1: 3.52002  Sterimol/B2: 3.61321  Sterimol/B3: 4.2572
  Sterimol/B4: 5.68812  Sterimol/L: 11.5579 
 
 Surface and Volume Properties
  Accessible surface: 415.518  Positive charged surface: 244.925  Negative charged surface: 163.234  Volume: 224
  Hydrophobic surface: 326.065  Hydrophilic surface: 89.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03761777
PUBCHEM-ZINC06486950