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NCID-ZINC01714554

 MMsINC code: MMs02340667
Type: Neutral
Formula: C13H29NO
SMILES:   OCC(NC(CCCC)CCCC)CC
InChI:   InChI=1/C13H29NO/c1-4-7-9-13(10-8-5-2)14-12(6-3)11-15/h12-15H,4-11H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.381 g/mol  logS: -2.80276  SlogP: 3.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977808  Sterimol/B1: 3.35247  Sterimol/B2: 3.38802  Sterimol/B3: 3.76226
  Sterimol/B4: 5.60459  Sterimol/L: 14.6951 
 
 Surface and Volume Properties
  Accessible surface: 489.396  Positive charged surface: 392.566  Negative charged surface: 96.8303  Volume: 261.25
  Hydrophobic surface: 382.924  Hydrophilic surface: 106.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02340668
NCID-ZINC01714554