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ACROSORGANICS-ZINC01632621

 MMsINC code: MMs00009989
Type: Tautomer
Formula: C9H21N
SMILES:   N(CCC)(CCC)CCC
InChI:   InChI=1/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.274 g/mol  logS: -1.07537  SlogP: 2.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126337  Sterimol/B1: 2.29418  Sterimol/B2: 2.8833  Sterimol/B3: 3.02459
  Sterimol/B4: 8.37336  Sterimol/L: 11.0518 
 
 Surface and Volume Properties
  Accessible surface: 404.132  Positive charged surface: 316.871  Negative charged surface: 87.2608  Volume: 185.375
  Hydrophobic surface: 333.632  Hydrophilic surface: 70.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00009988
ACROSORGANICS-ZINC01632621