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BACHEM-ZINC02560743

 MMsINC code: MMs00483866
Type: Neutral
Formula: C9H18N2O3
SMILES:   O(C(C)(C)C)C(=O)CCC(N)C(=O)N
InChI:   InChI=1/C9H18N2O3/c1-9(2,3)14-7(12)5-4-6(10)8(11)13/h6H,4-5,10H2,1-3H3,(H2,11,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=45.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.03395  SlogP: -0.0791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0879091  Sterimol/B1: 1.969  Sterimol/B2: 3.13499  Sterimol/B3: 3.64316
  Sterimol/B4: 5.43547  Sterimol/L: 13.2957 
 
 Surface and Volume Properties
  Accessible surface: 433.619  Positive charged surface: 300.103  Negative charged surface: 133.516  Volume: 203
  Hydrophobic surface: 203.983  Hydrophilic surface: 229.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00483867
BACHEM-ZINC02560743