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NCID-ZINC01600716

 MMsINC code: MMs02253799
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.609 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: 0.0653122  Sterimol/B1: 2.93885  Sterimol/B2: 3.28232  Sterimol/B3: 4.97013
  Sterimol/B4: 5.07561  Sterimol/L: 11.9135 
 
 Surface and Volume Properties
  Accessible surface: 423.482  Positive charged surface: 236.772  Negative charged surface: 177.208  Volume: 226.375
  Hydrophobic surface: 337.344  Hydrophilic surface: 86.138
 
 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


MMs02253800
NCID-ZINC01600716