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NCID-ZINC01687482

 MMsINC code: MMs02320181
Type: Neutral
Formula: C10H23NO
SMILES:   OCCCCCNC(CC)CC
InChI:   InChI=1/C10H23NO/c1-3-10(4-2)11-8-6-5-7-9-12/h10-12H,3-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.49934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.3 g/mol  logS: -0.81821  SlogP: 1.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559007  Sterimol/B1: 2.51421  Sterimol/B2: 2.60188  Sterimol/B3: 3.3209
  Sterimol/B4: 6.43681  Sterimol/L: 14.69 
 
 Surface and Volume Properties
  Accessible surface: 456.05  Positive charged surface: 366.965  Negative charged surface: 89.0852  Volume: 208
  Hydrophobic surface: 345.738  Hydrophilic surface: 110.312
 
 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


MMs02320182
NCID-ZINC01687482