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ACROSORGANICS-ZINC02242650

 MMsINC code: MMs00013231
Type: Neutral
Formula: C8H18N+
SMILES:   [NH3+]C1CCCC(C)C1C
InChI:   InChI=1/C8H17N/c1-6-4-3-5-8(9)7(6)2/h6-8H,3-5,9H2,1-2H3/p+1/t6-,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.44564  SlogP: 1.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286694  Sterimol/B1: 2.77807  Sterimol/B2: 3.32935  Sterimol/B3: 3.4282
  Sterimol/B4: 5.03778  Sterimol/L: 8.92266 
 
 Surface and Volume Properties
  Accessible surface: 329.936  Positive charged surface: 275.884  Negative charged surface: 54.0514  Volume: 156.375
  Hydrophobic surface: 245.889  Hydrophilic surface: 84.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs00013232
ACROSORGANICS-ZINC02242650