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FRINTON-ZINC02584541

 MMsINC code: MMs01728080
Type: Ionized
Formula: C11H18NO+
SMILES:   O(CCCC)c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C11H17NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8-9,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -2.11999  SlogP: 1.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031457  Sterimol/B1: 2.61679  Sterimol/B2: 2.71713  Sterimol/B3: 3.56047
  Sterimol/B4: 4.0424  Sterimol/L: 15.5826 
 
 Surface and Volume Properties
  Accessible surface: 444.135  Positive charged surface: 344.219  Negative charged surface: 99.916  Volume: 203.125
  Hydrophobic surface: 337.965  Hydrophilic surface: 106.17
 
 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:


MMs01728079
FRINTON-ZINC02584541