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NCID-ZINC03593916

 MMsINC code: MMs02380772
Type: Ionized
Formula: C11H24NO+
SMILES:   OC1CCCCCC1[NH2+]CCCC
InChI:   InChI=1/C11H23NO/c1-2-3-9-12-10-7-5-4-6-8-11(10)13/h10-13H,2-9H2,1H3/p+1/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.319 g/mol  logS: -1.64589  SlogP: 1.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758087  Sterimol/B1: 2.61442  Sterimol/B2: 3.71171  Sterimol/B3: 4.29599
  Sterimol/B4: 4.31089  Sterimol/L: 14.1133 
 
 Surface and Volume Properties
  Accessible surface: 437.908  Positive charged surface: 365.029  Negative charged surface: 72.879  Volume: 218.25
  Hydrophobic surface: 361.445  Hydrophilic surface: 76.463
 
 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:


MMs02380771
NCID-ZINC03593916