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PUBCHEM-ZINC05930611

 MMsINC code: MMs03449234
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)c1c(C)c(N)c(cc1C)C
InChI:   InChI=1/C10H13NO2/c1-5-4-6(2)9(11)7(3)8(5)10(12)13/h4H,11H2,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.87002  SlogP: 1.89226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622307  Sterimol/B1: 2.3712  Sterimol/B2: 2.86057  Sterimol/B3: 2.87914
  Sterimol/B4: 6.8612  Sterimol/L: 10.5451 
 
 Surface and Volume Properties
  Accessible surface: 375.885  Positive charged surface: 229.78  Negative charged surface: 146.105  Volume: 179.75
  Hydrophobic surface: 254.92  Hydrophilic surface: 120.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03449235
PUBCHEM-ZINC05930611