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NCID-ZINC04726474

 MMsINC code: MMs02398440
Type: Ionized
Formula: C8H16NO+
SMILES:   O=CCCC1[NH2+]CCCC1
InChI:   InChI=1/C8H15NO/c10-7-3-5-8-4-1-2-6-9-8/h7-9H,1-6H2/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.222 g/mol  logS: -0.20348  SlogP: 0.0814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110015  Sterimol/B1: 2.7537  Sterimol/B2: 2.77871  Sterimol/B3: 3.08248
  Sterimol/B4: 4.9056  Sterimol/L: 11.5357 
 
 Surface and Volume Properties
  Accessible surface: 354.376  Positive charged surface: 288.281  Negative charged surface: 66.0947  Volume: 159.25
  Hydrophobic surface: 259.109  Hydrophilic surface: 95.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02398439
NCID-ZINC04726474