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NCID-ZINC01598625

 MMsINC code: MMs02252108
Type: Neutral
Formula: C9H21NO
SMILES:   OCCCCCNC(C)(C)C
InChI:   InChI=1/C9H21NO/c1-9(2,3)10-7-5-4-6-8-11/h10-11H,4-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -0.74188  SlogP: 1.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819187  Sterimol/B1: 2.1489  Sterimol/B2: 2.52401  Sterimol/B3: 4.50727
  Sterimol/B4: 4.51966  Sterimol/L: 14.3231 
 
 Surface and Volume Properties
  Accessible surface: 416.834  Positive charged surface: 323.336  Negative charged surface: 93.4977  Volume: 190.75
  Hydrophobic surface: 292.473  Hydrophilic surface: 124.361
 
 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


MMs02252109
NCID-ZINC01598625