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NCID-ZINC04403419

 MMsINC code: MMs02384748
Type: Neutral
Formula: C18H39NO
SMILES:   OCCCCCCCCCCN(CCCC)CCCC
InChI:   InChI=1/C18H39NO/c1-3-5-15-19(16-6-4-2)17-13-11-9-7-8-10-12-14-18-20/h20H,3-18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.516 g/mol  logS: -4.24225  SlogP: 5.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259265  Sterimol/B1: 2.12808  Sterimol/B2: 2.55367  Sterimol/B3: 4.02293
  Sterimol/B4: 10.8965  Sterimol/L: 20.925 
 
 Surface and Volume Properties
  Accessible surface: 696.732  Positive charged surface: 580.413  Negative charged surface: 116.319  Volume: 349.5
  Hydrophobic surface: 598.235  Hydrophilic surface: 98.497
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02384749
NCID-ZINC04403419