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NCID-ZINC01632459

 MMsINC code: MMs02276989
Type: Neutral
Formula: C12H27NO
SMILES:   OCCN(CCCCC)CCCCC
InChI:   InChI=1/C12H27NO/c1-3-5-7-9-13(11-12-14)10-8-6-4-2/h14H,3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.354 g/mol  logS: -2.40473  SlogP: 2.6611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571239  Sterimol/B1: 2.48526  Sterimol/B2: 2.64758  Sterimol/B3: 3.40974
  Sterimol/B4: 5.43655  Sterimol/L: 17.1162 
 
 Surface and Volume Properties
  Accessible surface: 494.44  Positive charged surface: 416.362  Negative charged surface: 78.0779  Volume: 241.75
  Hydrophobic surface: 410.805  Hydrophilic surface: 83.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02276990
NCID-ZINC01632459