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ACROSORGANICS-ZINC01850451

 MMsINC code: MMs00012113
Type: Neutral
Formula: C5H13N
SMILES:   NC(CCC)C
InChI:   InChI=1/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.63775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.65331  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150287  Sterimol/B1: 2.57479  Sterimol/B2: 2.85141  Sterimol/B3: 3.13979
  Sterimol/B4: 3.85842  Sterimol/L: 9.7269 
 
 Surface and Volume Properties
  Accessible surface: 287.977  Positive charged surface: 219.599  Negative charged surface: 68.3789  Volume: 113
  Hydrophobic surface: 190.822  Hydrophilic surface: 97.155
 
 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


MMs00012114
ACROSORGANICS-ZINC01850451