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ACROSORGANICS-ZINC01693922

 MMsINC code: MMs00011227
Type: Neutral
Formula: C6H13N
SMILES:   N1CC(CCC1)C
InChI:   InChI=1/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.13567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.177 g/mol  logS: -0.3134  SlogP: 1.0059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223722  Sterimol/B1: 2.86156  Sterimol/B2: 3.00144  Sterimol/B3: 3.41682
  Sterimol/B4: 3.80185  Sterimol/L: 8.84125 
 
 Surface and Volume Properties
  Accessible surface: 285.28  Positive charged surface: 240.358  Negative charged surface: 44.9224  Volume: 119.375
  Hydrophobic surface: 235.978  Hydrophilic surface: 49.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00011228
ACROSORGANICS-ZINC01693922