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ACROSORGANICS-ZINC03641748

 MMsINC code: MMs00015047
Type: Neutral
Formula: C7H15N
SMILES:   N1C(CCCC1C)C
InChI:   InChI=1/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.15425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.76605  SlogP: 1.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276527  Sterimol/B1: 3.02923  Sterimol/B2: 3.1004  Sterimol/B3: 3.39366
  Sterimol/B4: 4.50807  Sterimol/L: 8.704 
 
 Surface and Volume Properties
  Accessible surface: 306.761  Positive charged surface: 241.641  Negative charged surface: 65.1201  Volume: 136.375
  Hydrophobic surface: 247.233  Hydrophilic surface: 59.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00015048
ACROSORGANICS-ZINC03641748