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ASINEX-ZINC04206758

 MMsINC code: MMs00317733
Type: Ionized
Formula: C10H14NO2-
SMILES:   O=C([O-])c1cc(n(C(C)C)c1C)C
InChI:   InChI=1/C10H15NO2/c1-6(2)11-7(3)5-9(8(11)4)10(12)13/h5-6H,1-4H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.23316  SlogP: 1.14484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174258  Sterimol/B1: 2.44749  Sterimol/B2: 3.18505  Sterimol/B3: 3.81339
  Sterimol/B4: 6.38511  Sterimol/L: 10.5276 
 
 Surface and Volume Properties
  Accessible surface: 382.487  Positive charged surface: 219.809  Negative charged surface: 162.677  Volume: 187.25
  Hydrophobic surface: 249.152  Hydrophilic surface: 133.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00317732
ASINEX-ZINC04206758