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PUBCHEM-ZINC01691939

 MMsINC code: MMs02818651
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)C(C)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C13H15NO2/c1-8(13(15)16)12-9(2)14(3)11-7-5-4-6-10(11)12/h4-8H,1-3H3,(H,15,16)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.11482  SlogP: 3.03402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149722  Sterimol/B1: 2.08866  Sterimol/B2: 3.60255  Sterimol/B3: 3.78242
  Sterimol/B4: 8.52424  Sterimol/L: 10.8963 
 
 Surface and Volume Properties
  Accessible surface: 424.019  Positive charged surface: 269.228  Negative charged surface: 152.58  Volume: 218.25
  Hydrophobic surface: 319.067  Hydrophilic surface: 104.952
 
 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


MMs02818652
PUBCHEM-ZINC01691939