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NCID-ZINC01712698

 MMsINC code: MMs02339426
Type: Neutral
Formula: C9H19NO3
SMILES:   OC(CC(NC(=O)C(O)C)(C)C)C
InChI:   InChI=1/C9H19NO3/c1-6(11)5-9(3,4)10-8(13)7(2)12/h6-7,11-12H,5H2,1-4H3,(H,10,13)/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -0.86864  SlogP: 0.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178649  Sterimol/B1: 2.50582  Sterimol/B2: 3.31479  Sterimol/B3: 3.64823
  Sterimol/B4: 5.71546  Sterimol/L: 11.9136 
 
 Surface and Volume Properties
  Accessible surface: 407.794  Positive charged surface: 291.456  Negative charged surface: 116.338  Volume: 195.75
  Hydrophobic surface: 232.234  Hydrophilic surface: 175.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.