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PUBCHEM-ZINC02030925

 MMsINC code: MMs02858903
Type: Neutral
Formula: C11H25N
SMILES:   NC(CCC(CCCC)CC)C
InChI:   InChI=1/C11H25N/c1-4-6-7-11(5-2)9-8-10(3)12/h10-11H,4-9,12H2,1-3H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.328 g/mol  logS: -3.74463  SlogP: 3.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106221  Sterimol/B1: 2.35704  Sterimol/B2: 2.98854  Sterimol/B3: 3.7881
  Sterimol/B4: 7.75719  Sterimol/L: 13.2508 
 
 Surface and Volume Properties
  Accessible surface: 449.258  Positive charged surface: 349.907  Negative charged surface: 99.3508  Volume: 215.75
  Hydrophobic surface: 331.463  Hydrophilic surface: 117.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02858904
PUBCHEM-ZINC02030925