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NCID-ZINC01860682

 MMsINC code: MMs02373569
Type: Neutral
Formula: C10H14NO2+
SMILES:   OC(=O)CCCC[n+]1ccccc1
InChI:   InChI=1/C10H13NO2/c12-10(13)6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9H2/p+1

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Potential Energy
Epot(MMFF94)=24.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -0.27766  SlogP: 1.4954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670619  Sterimol/B1: 2.22408  Sterimol/B2: 3.62272  Sterimol/B3: 3.62281
  Sterimol/B4: 3.68162  Sterimol/L: 14.4601 
 
 Surface and Volume Properties
  Accessible surface: 406.421  Positive charged surface: 288.902  Negative charged surface: 117.518  Volume: 185.125
  Hydrophobic surface: 273.996  Hydrophilic surface: 132.425
 
 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


MMs02373570
NCID-ZINC01860682