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NCID-ZINC01633994

 MMsINC code: MMs02278046
Type: Neutral
Formula: C13H27NO2
SMILES:   O(C(=O)CCCN(CCCC)CCCC)C
InChI:   InChI=1/C13H27NO2/c1-4-6-10-14(11-7-5-2)12-8-9-13(15)16-3/h4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.364 g/mol  logS: -2.06869  SlogP: 2.8418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695783  Sterimol/B1: 2.08311  Sterimol/B2: 2.55427  Sterimol/B3: 3.95307
  Sterimol/B4: 10.9288  Sterimol/L: 14.6984 
 
 Surface and Volume Properties
  Accessible surface: 549.887  Positive charged surface: 443.734  Negative charged surface: 106.153  Volume: 263.125
  Hydrophobic surface: 457.283  Hydrophilic surface: 92.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02278047
NCID-ZINC01633994