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PUBCHEM-ZINC05793151

 MMsINC code: MMs03388386
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(NC(CCC)C)C(CCCC)CC
InChI:   InChI=1/C13H27NO/c1-5-8-10-12(7-3)13(15)14-11(4)9-6-2/h11-12H,5-10H2,1-4H3,(H,14,15)/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -3.6063  SlogP: 3.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169487  Sterimol/B1: 2.07424  Sterimol/B2: 3.99374  Sterimol/B3: 4.4899
  Sterimol/B4: 8.51599  Sterimol/L: 13.7979 
 
 Surface and Volume Properties
  Accessible surface: 511.545  Positive charged surface: 387.661  Negative charged surface: 123.884  Volume: 252.75
  Hydrophobic surface: 404.052  Hydrophilic surface: 107.493
 
 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: no related molecules available.