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NCID-ZINC01692998

 MMsINC code: MMs02324603
Type: Ionized
Formula: C8H18NO+
SMILES:   OC(CC)C1[NH2+]CCCC1
InChI:   InChI=1/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.41368  SlogP: -0.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1326  Sterimol/B1: 3.01938  Sterimol/B2: 3.40179  Sterimol/B3: 3.76975
  Sterimol/B4: 3.80319  Sterimol/L: 11.4464 
 
 Surface and Volume Properties
  Accessible surface: 355.94  Positive charged surface: 300.653  Negative charged surface: 55.2876  Volume: 165.75
  Hydrophobic surface: 274.714  Hydrophilic surface: 81.226
 
 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:


MMs02324602
NCID-ZINC01692998