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CHEMBRIDGE-ZINC00301413

 MMsINC code: MMs00603975
Type: Neutral
Formula: C10H14NO2+
SMILES:   OC(=O)c1cc([N+](C)(C)C)ccc1
InChI:   InChI=1/C10H13NO2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.15131  SlogP: 1.5815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121191  Sterimol/B1: 3.57354  Sterimol/B2: 3.57493  Sterimol/B3: 3.82645
  Sterimol/B4: 4.82882  Sterimol/L: 11.578 
 
 Surface and Volume Properties
  Accessible surface: 378.068  Positive charged surface: 281.031  Negative charged surface: 97.0368  Volume: 182.375
  Hydrophobic surface: 228.84  Hydrophilic surface: 149.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00603976
CHEMBRIDGE-ZINC00301413