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NCID-ZINC01586748

 MMsINC code: MMs02242741
Type: Neutral
Formula: C8H13N
SMILES:   n1(cccc1)CCCC
InChI:   InChI=1/C8H13N/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.39557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.199 g/mol  logS: -0.76631  SlogP: 2.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103908  Sterimol/B1: 2.10402  Sterimol/B2: 3.61348  Sterimol/B3: 3.62086
  Sterimol/B4: 3.76861  Sterimol/L: 11.5144 
 
 Surface and Volume Properties
  Accessible surface: 344.596  Positive charged surface: 233.029  Negative charged surface: 111.567  Volume: 148
  Hydrophobic surface: 288.176  Hydrophilic surface: 56.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.