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ACDBLOCKS-ZINC03732335

 MMsINC code: MMs00001490
Type: Tautomer
Formula: C9H19N
SMILES:   N1CCCC1C(CC)CC
InChI:   InChI=1/C9H19N/c1-3-8(4-2)9-6-5-7-10-9/h8-10H,3-7H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -1.67105  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234326  Sterimol/B1: 2.07883  Sterimol/B2: 3.31084  Sterimol/B3: 3.50725
  Sterimol/B4: 6.77788  Sterimol/L: 9.42311 
 
 Surface and Volume Properties
  Accessible surface: 355.97  Positive charged surface: 277.713  Negative charged surface: 78.257  Volume: 170.375
  Hydrophobic surface: 297.942  Hydrophilic surface: 58.028
 
 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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Parent related molecule:


MMs00001489
ACDBLOCKS-ZINC03732335