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ACDBLOCKS-ZINC03732336

 MMsINC code: MMs00001492
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4123 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: 0.153638  Sterimol/B1: 2.16146  Sterimol/B2: 2.478  Sterimol/B3: 3.62068
  Sterimol/B4: 5.45522  Sterimol/L: 10.0406 
 
 Surface and Volume Properties
  Accessible surface: 353.46  Positive charged surface: 278.329  Negative charged surface: 75.1303  Volume: 171.625
  Hydrophobic surface: 294.248  Hydrophilic surface: 59.212
 
 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:


MMs00001491
ACDBLOCKS-ZINC03732336