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NCID-ZINC01687988

 MMsINC code: MMs02320610
Type: Neutral
Formula: C9H21NO
SMILES:   OCCCCCNCCCC
InChI:   InChI=1/C9H21NO/c1-2-3-7-10-8-5-4-6-9-11/h10-11H,2-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.52318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -0.80445  SlogP: 1.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283911  Sterimol/B1: 2.40539  Sterimol/B2: 2.4318  Sterimol/B3: 2.50826
  Sterimol/B4: 3.05912  Sterimol/L: 16.8321 
 
 Surface and Volume Properties
  Accessible surface: 440.672  Positive charged surface: 370.057  Negative charged surface: 70.6153  Volume: 193.25
  Hydrophobic surface: 344.765  Hydrophilic surface: 95.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02320611
NCID-ZINC01687988