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NCID-ZINC04962121

 MMsINC code: MMs02418782
Type: Neutral
Formula: C8H17NO2
SMILES:   O1C(C)C(N)CCC1OCC
InChI:   InChI=1/C8H17NO2/c1-3-10-8-5-4-7(9)6(2)11-8/h6-8H,3-5,9H2,1-2H3/t6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.65471  SlogP: 0.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109758  Sterimol/B1: 2.76259  Sterimol/B2: 3.3227  Sterimol/B3: 3.704
  Sterimol/B4: 4.07728  Sterimol/L: 12.0084 
 
 Surface and Volume Properties
  Accessible surface: 371.39  Positive charged surface: 295.946  Negative charged surface: 75.4439  Volume: 170.125
  Hydrophobic surface: 257.27  Hydrophilic surface: 114.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02418783
NCID-ZINC04962121