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NCID-ZINC01567972

 MMsINC code: MMs02228913
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(CC1N(O)CCCC1)C
InChI:   InChI=1/C8H17NO2/c1-7(10)6-8-4-2-3-5-9(8)11/h7-8,10-11H,2-6H2,1H3/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.24146  SlogP: 1.001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130381  Sterimol/B1: 2.56848  Sterimol/B2: 3.81954  Sterimol/B3: 4.04898
  Sterimol/B4: 4.5034  Sterimol/L: 11.2775 
 
 Surface and Volume Properties
  Accessible surface: 363.273  Positive charged surface: 285.304  Negative charged surface: 77.9687  Volume: 168.875
  Hydrophobic surface: 251.827  Hydrophilic surface: 111.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.