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ACROSORGANICS-ZINC02031153

 MMsINC code: MMs00012463
Type: Neutral
Formula: C5H11N
SMILES:   N1CCCC1C
InChI:   InChI=1/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.15 g/mol  logS: -0.23707  SlogP: 0.7583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201108  Sterimol/B1: 2.5525  Sterimol/B2: 3.13403  Sterimol/B3: 3.32094
  Sterimol/B4: 3.36871  Sterimol/L: 7.83163 
 
 Surface and Volume Properties
  Accessible surface: 269.772  Positive charged surface: 222.035  Negative charged surface: 47.7371  Volume: 103.125
  Hydrophobic surface: 219.77  Hydrophilic surface: 50.002
 
 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


MMs00012464
ACROSORGANICS-ZINC02031153