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ACROSORGANICS-ZINC01529277

 MMsINC code: MMs00008835
Type: Neutral
Formula: C5H11N
SMILES:   N1CCCCC1
InChI:   InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.35135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.15 g/mol  logS: -0.11163  SlogP: 0.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365569  Sterimol/B1: 2.5  Sterimol/B2: 2.59553  Sterimol/B3: 3.064
  Sterimol/B4: 4.86245  Sterimol/L: 7.24844 
 
 Surface and Volume Properties
  Accessible surface: 258.597  Positive charged surface: 222.325  Negative charged surface: 36.272  Volume: 101.125
  Hydrophobic surface: 228.65  Hydrophilic surface: 29.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00008836
ACROSORGANICS-ZINC01529277