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AURORAFEINCHEMIE-ZINC04072718

 MMsINC code: MMs00466135
Type: Ionized
Formula: C10H16NO+
SMILES:   O(CC[NH3+])c1c(cccc1C)C
InChI:   InChI=1/C10H15NO/c1-8-4-3-5-9(2)10(8)12-7-6-11/h3-5H,6-7,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.42317  SlogP: 0.92414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867937  Sterimol/B1: 2.33579  Sterimol/B2: 2.41673  Sterimol/B3: 3.17647
  Sterimol/B4: 7.25741  Sterimol/L: 11.5758 
 
 Surface and Volume Properties
  Accessible surface: 385.192  Positive charged surface: 284.319  Negative charged surface: 100.873  Volume: 186.5
  Hydrophobic surface: 309.553  Hydrophilic surface: 75.639
 
 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:


MMs00466134
AURORAFEINCHEMIE-ZINC04072718