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PUBCHEM-ZINC01843699

 MMsINC code: MMs02822737
Type: Ionized
Formula: C9H22N+
SMILES:   [NH3+]C(CCC(CCC)C)C
InChI:   InChI=1/C9H21N/c1-4-5-8(2)6-7-9(3)10/h8-9H,4-7,10H2,1-3H3/p+1/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.26608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.282 g/mol  logS: -2.6898  SlogP: 1.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627639  Sterimol/B1: 2.66288  Sterimol/B2: 2.95068  Sterimol/B3: 2.95993
  Sterimol/B4: 4.92237  Sterimol/L: 13.5848 
 
 Surface and Volume Properties
  Accessible surface: 401.362  Positive charged surface: 332.886  Negative charged surface: 68.4764  Volume: 185.125
  Hydrophobic surface: 284.908  Hydrophilic surface: 116.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02822736
PUBCHEM-ZINC01843699