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PUBCHEM-ZINC06117475

 MMsINC code: MMs03546499
Type: Ionized
Formula: C11H14N+
SMILES:   [NH3+]C1C2CC(C1)c1c2cccc1
InChI:   InChI=1/C11H13N/c12-11-6-7-5-10(11)9-4-2-1-3-8(7)9/h1-4,7,10-11H,5-6,12H2/p+1/t7-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.24 g/mol  logS: -1.57225  SlogP: 1.2717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329658  Sterimol/B1: 2.9152  Sterimol/B2: 3.75287  Sterimol/B3: 4.17983
  Sterimol/B4: 4.30533  Sterimol/L: 9.71536 
 
 Surface and Volume Properties
  Accessible surface: 355.002  Positive charged surface: 266.926  Negative charged surface: 88.0756  Volume: 172.75
  Hydrophobic surface: 295.833  Hydrophilic surface: 59.169
 
 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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Parent related molecule:


MMs03546498
PUBCHEM-ZINC06117475