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BACHEM-ZINC02555100

 MMsINC code: MMs00483658
Type: Neutral
Formula: C8H17NO3
SMILES:   O(C(C)(C)C)CC(N)C(OC)=O
InChI:   InChI=1/C8H17NO3/c1-8(2,3)12-5-6(9)7(10)11-4/h6H,5,9H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.81434  SlogP: 0.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116771  Sterimol/B1: 1.99992  Sterimol/B2: 3.03726  Sterimol/B3: 3.73104
  Sterimol/B4: 6.00078  Sterimol/L: 12.4964 
 
 Surface and Volume Properties
  Accessible surface: 407.206  Positive charged surface: 304.996  Negative charged surface: 102.209  Volume: 181.75
  Hydrophobic surface: 255.663  Hydrophilic surface: 151.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.