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PUBCHEM-ZINC05454608

 MMsINC code: MMs03273992
Type: Neutral
Formula: C8H19NO
SMILES:   OCCNC(CC(C)C)C
InChI:   InChI=1/C8H19NO/c1-7(2)6-8(3)9-4-5-10/h7-10H,4-6H2,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -1.04157  SlogP: 1.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191882  Sterimol/B1: 2.04332  Sterimol/B2: 2.91553  Sterimol/B3: 4.838
  Sterimol/B4: 5.2802  Sterimol/L: 11.0667 
 
 Surface and Volume Properties
  Accessible surface: 384.419  Positive charged surface: 296.852  Negative charged surface: 87.5666  Volume: 173.625
  Hydrophobic surface: 262.31  Hydrophilic surface: 122.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03273993
PUBCHEM-ZINC05454608