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NCID-ZINC01605084

 MMsINC code: MMs02257377
Type: Neutral
Formula: C10H14NO2+
SMILES:   O(C(=O)c1ccc[n+](c1)C)C(C)C
InChI:   InChI=1/C10H14NO2/c1-8(2)13-10(12)9-5-4-6-11(3)7-9/h4-8H,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.03251  SlogP: 1.4355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579053  Sterimol/B1: 2.15817  Sterimol/B2: 2.61589  Sterimol/B3: 4.40392
  Sterimol/B4: 5.27932  Sterimol/L: 13.0161 
 
 Surface and Volume Properties
  Accessible surface: 412.034  Positive charged surface: 313.056  Negative charged surface: 98.9783  Volume: 188.125
  Hydrophobic surface: 281.808  Hydrophilic surface: 130.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.