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ACDBLOCKS-ZINC02031579

 MMsINC code: MMs00000418
Type: Neutral
Formula: C8H17N
SMILES:   N1CCCCC1CCC
InChI:   InChI=1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.43844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.15583  SlogP: 1.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108744  Sterimol/B1: 2.75032  Sterimol/B2: 3.04362  Sterimol/B3: 3.81971
  Sterimol/B4: 3.84265  Sterimol/L: 11.2508 
 
 Surface and Volume Properties
  Accessible surface: 343.63  Positive charged surface: 286.627  Negative charged surface: 57.0022  Volume: 155.5
  Hydrophobic surface: 304.837  Hydrophilic surface: 38.793
 
 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


MMs00000419
ACDBLOCKS-ZINC02031579