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PUBCHEM-ZINC06757292

 MMsINC code: MMs03852961
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6498 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: 0.160929  Sterimol/B1: 2.14177  Sterimol/B2: 2.6933  Sterimol/B3: 3.27385
  Sterimol/B4: 7.39413  Sterimol/L: 11.9134 
 
 Surface and Volume Properties
  Accessible surface: 415.131  Positive charged surface: 323.459  Negative charged surface: 91.6721  Volume: 196.625
  Hydrophobic surface: 269.37  Hydrophilic surface: 145.761
 
 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


MMs03852962
PUBCHEM-ZINC06757292