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PUBCHEM-ZINC00346030

 MMsINC code: MMs02660299
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)c1cc(C)c(N(C)C)c(c1)C
InChI:   InChI=1/C11H15NO2/c1-7-5-9(11(13)14)6-8(2)10(7)12(3)4/h5-6H,1-4H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.60263  SlogP: 2.06764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122238  Sterimol/B1: 2.31111  Sterimol/B2: 3.45838  Sterimol/B3: 3.60596
  Sterimol/B4: 6.93725  Sterimol/L: 11.8513 
 
 Surface and Volume Properties
  Accessible surface: 397.081  Positive charged surface: 281.885  Negative charged surface: 115.196  Volume: 197.75
  Hydrophobic surface: 301.129  Hydrophilic surface: 95.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02660300
PUBCHEM-ZINC00346030