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NCID-ZINC01588846

 MMsINC code: MMs02244278
Type: Ionized
Formula: C11H22NO+
SMILES:   OC1CCCC1[NH2+]C1CCCCC1
InChI:   InChI=1/C11H21NO/c13-11-8-4-7-10(11)12-9-5-2-1-3-6-9/h9-13H,1-8H2/p+1/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.303 g/mol  logS: -1.35584  SlogP: 0.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955618  Sterimol/B1: 2.66276  Sterimol/B2: 3.46723  Sterimol/B3: 3.50684
  Sterimol/B4: 4.39708  Sterimol/L: 12.4083 
 
 Surface and Volume Properties
  Accessible surface: 412.346  Positive charged surface: 346.833  Negative charged surface: 65.5126  Volume: 205.5
  Hydrophobic surface: 359.975  Hydrophilic surface: 52.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02244277
NCID-ZINC01588846