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MAYBRIDGE-ZINC04344321

 MMsINC code: MMs02169721
Type: Neutral
Formula: C12H24N2O3
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC
InChI:   InChI=1/C12H24N2O3/c1-7-8(2)9(10(15)13-6)14-11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)(H,14,16)/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.2401  SlogP: 1.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126887  Sterimol/B1: 2.40628  Sterimol/B2: 3.67628  Sterimol/B3: 5.10903
  Sterimol/B4: 5.44619  Sterimol/L: 13.9744 
 
 Surface and Volume Properties
  Accessible surface: 480.86  Positive charged surface: 361.817  Negative charged surface: 119.042  Volume: 255
  Hydrophobic surface: 330.197  Hydrophilic surface: 150.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.