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CHEMDIV-ZINC02586618

 MMsINC code: MMs00883331
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CC(N(CC1C)C)C
InChI:   InChI=1/C8H17NO/c1-6-5-9(3)7(2)4-8(6)10/h6-8,10H,4-5H2,1-3H3/t6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247874  Sterimol/B1: 1.99691  Sterimol/B2: 3.03785  Sterimol/B3: 4.48319
  Sterimol/B4: 5.0109  Sterimol/L: 9.54051 
 
 Surface and Volume Properties
  Accessible surface: 336.701  Positive charged surface: 274.208  Negative charged surface: 62.493  Volume: 159.5
  Hydrophobic surface: 251.934  Hydrophilic surface: 84.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00883332
CHEMDIV-ZINC02586618