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ACROSORGANICS-ZINC03861431

 MMsINC code: MMs00015914
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8662 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: 0.270732  Sterimol/B1: 2.74415  Sterimol/B2: 3.01308  Sterimol/B3: 3.70953
  Sterimol/B4: 5.13227  Sterimol/L: 9.53666 
 
 Surface and Volume Properties
  Accessible surface: 326.724  Positive charged surface: 276.986  Negative charged surface: 49.7382  Volume: 157.625
  Hydrophobic surface: 232.726  Hydrophilic surface: 93.998
 
 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


MMs00015915
ACROSORGANICS-ZINC03861431