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ACROSORGANICS-ZINC02036712

 MMsINC code: MMs00012578
Type: Neutral
Formula: C8H17NO
SMILES:   OCCC1N(CCCC1)C
InChI:   InChI=1/C8H17NO/c1-9-6-3-2-4-8(9)5-7-10/h8,10H,2-7H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.24181  SlogP: 0.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124975  Sterimol/B1: 2.15658  Sterimol/B2: 2.84152  Sterimol/B3: 2.92751
  Sterimol/B4: 6.60177  Sterimol/L: 10.9971 
 
 Surface and Volume Properties
  Accessible surface: 349.289  Positive charged surface: 302.162  Negative charged surface: 47.1269  Volume: 162
  Hydrophobic surface: 293.253  Hydrophilic surface: 56.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00012579
ACROSORGANICS-ZINC02036712