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ASINEX-ZINC03882402

 MMsINC code: MMs00291673
Type: Neutral
Formula: C7H17NO
SMILES:   OCCCNCC(C)C
InChI:   InChI=1/C7H17NO/c1-7(2)6-8-4-3-5-9/h7-9H,3-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.08746  SlogP: 0.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645275  Sterimol/B1: 2.45393  Sterimol/B2: 2.89774  Sterimol/B3: 2.91104
  Sterimol/B4: 4.3669  Sterimol/L: 13.06 
 
 Surface and Volume Properties
  Accessible surface: 367.212  Positive charged surface: 300.659  Negative charged surface: 66.5529  Volume: 156.375
  Hydrophobic surface: 258.913  Hydrophilic surface: 108.299
 
 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


MMs00291674
ASINEX-ZINC03882402