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PUBCHEM-ZINC05133568

 MMsINC code: MMs03208486
Type: Neutral
Formula: C7H13N
SMILES:   NCC=1CCCCC=1
InChI:   InChI=1/C7H13N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.90538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -1.05388  SlogP: 1.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155631  Sterimol/B1: 2.63599  Sterimol/B2: 3.1214  Sterimol/B3: 3.59826
  Sterimol/B4: 3.69457  Sterimol/L: 9.80982 
 
 Surface and Volume Properties
  Accessible surface: 307.019  Positive charged surface: 246.063  Negative charged surface: 60.9555  Volume: 130.5
  Hydrophobic surface: 222.509  Hydrophilic surface: 84.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs03208487
PUBCHEM-ZINC05133568