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NCID-ZINC01685545

 MMsINC code: MMs02318708
Type: Neutral
Formula: C8H19NO
SMILES:   OCCCCCNC(C)C
InChI:   InChI=1/C8H19NO/c1-8(2)9-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.415174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -0.41467  SlogP: 1.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556986  Sterimol/B1: 2.21487  Sterimol/B2: 2.63572  Sterimol/B3: 3.20712
  Sterimol/B4: 4.76859  Sterimol/L: 14.2358 
 
 Surface and Volume Properties
  Accessible surface: 400.566  Positive charged surface: 322.567  Negative charged surface: 77.9997  Volume: 173.625
  Hydrophobic surface: 290.43  Hydrophilic surface: 110.136
 
 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


MMs02318709
NCID-ZINC01685545