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ASINEX-ZINC04988682

 MMsINC code: MMs00424507
Type: Ionized
Formula: C11H16NO+
SMILES:   O(C)c1cc2CCCc2cc1C[NH3+]
InChI:   InChI=1/C11H15NO/c1-13-11-6-9-4-2-3-8(9)5-10(11)7-12/h5-6H,2-4,7,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.255 g/mol  logS: -2.43681  SlogP: 1.19214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630328  Sterimol/B1: 1.969  Sterimol/B2: 2.69364  Sterimol/B3: 3.06983
  Sterimol/B4: 6.73972  Sterimol/L: 11.5789 
 
 Surface and Volume Properties
  Accessible surface: 402.754  Positive charged surface: 337.025  Negative charged surface: 65.7287  Volume: 190.625
  Hydrophobic surface: 332.41  Hydrophilic surface: 70.344
 
 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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Parent related molecule:


MMs00424506
ASINEX-ZINC04988682