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PUBCHEM-ZINC06757286

 MMsINC code: MMs03852955
Type: Neutral
Formula: C9H21NO2
SMILES:   OC(CN(CC(O)C)CCC)C
InChI:   InChI=1/C9H21NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h8-9,11-12H,4-7H2,1-3H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.272 g/mol  logS: -0.26675  SlogP: 0.46  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193676  Sterimol/B1: 2.36838  Sterimol/B2: 3.11735  Sterimol/B3: 3.45291
  Sterimol/B4: 8.67026  Sterimol/L: 10.7681 
 
 Surface and Volume Properties
  Accessible surface: 424.593  Positive charged surface: 327.951  Negative charged surface: 96.6419  Volume: 197.875
  Hydrophobic surface: 277.385  Hydrophilic surface: 147.208
 
 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


MMs03852956
PUBCHEM-ZINC06757286