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AURORAFEINCHEMIE-ZINC02555279

 MMsINC code: MMs00454665
Type: Tautomer
Formula: C7H13N
SMILES:   NC1C2CC(C1)CC2
InChI:   InChI=1/C7H13N/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4,8H2/t5-,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -0.85277  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.555425  Sterimol/B1: 2.47144  Sterimol/B2: 3.21197  Sterimol/B3: 4.3811
  Sterimol/B4: 4.5067  Sterimol/L: 7.85788 
 
 Surface and Volume Properties
  Accessible surface: 290.61  Positive charged surface: 239.191  Negative charged surface: 51.4197  Volume: 126.75
  Hydrophobic surface: 236.308  Hydrophilic surface: 54.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00454664
AURORAFEINCHEMIE-ZINC02555279