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PUBCHEM-ZINC05835585

 MMsINC code: MMs03407838
Type: Ionized
Formula: C10H12NO2-
SMILES:   O=C([O-])c1cc(N)c(cc1)C(C)C
InChI:   InChI=1/C10H13NO2/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6H,11H2,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.211 g/mol  logS: -2.52652  SlogP: 0.7557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1069  Sterimol/B1: 2.14925  Sterimol/B2: 4.14854  Sterimol/B3: 4.23621
  Sterimol/B4: 4.53254  Sterimol/L: 11.6024 
 
 Surface and Volume Properties
  Accessible surface: 378.03  Positive charged surface: 218.408  Negative charged surface: 159.622  Volume: 178.5
  Hydrophobic surface: 203.619  Hydrophilic surface: 174.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03407837
PUBCHEM-ZINC05835585