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PUBCHEM-ZINC05134490

 MMsINC code: MMs03209462
Type: Ionized
Formula: C7H12N+
SMILES:   [NH2+]1C2CCC1C=CC2
InChI:   InChI=1/C7H11N/c1-2-6-4-5-7(3-1)8-6/h1-2,6-8H,3-5H2/p+1/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.18 g/mol  logS: -0.42205  SlogP: 0.0407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.522818  Sterimol/B1: 2.47849  Sterimol/B2: 2.64525  Sterimol/B3: 4.10776
  Sterimol/B4: 5.05714  Sterimol/L: 8.15003 
 
 Surface and Volume Properties
  Accessible surface: 289.517  Positive charged surface: 234.837  Negative charged surface: 54.6799  Volume: 125.625
  Hydrophobic surface: 219.807  Hydrophilic surface: 69.71
 
 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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MMs03209461
PUBCHEM-ZINC05134490