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AURORAFEINCHEMIE-ZINC02410472

 MMsINC code: MMs00453184
Type: Neutral
Formula: C12H24N2O3
SMILES:   O(C(=O)C(NC(=O)NC(CC)C)CC(C)C)C
InChI:   InChI=1/C12H24N2O3/c1-6-9(4)13-12(16)14-10(7-8(2)3)11(15)17-5/h8-10H,6-7H2,1-5H3,(H2,13,14,16)/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.64864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.42811  SlogP: 1.6718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877825  Sterimol/B1: 3.2976  Sterimol/B2: 3.45637  Sterimol/B3: 3.50284
  Sterimol/B4: 7.75095  Sterimol/L: 12.6886 
 
 Surface and Volume Properties
  Accessible surface: 525.086  Positive charged surface: 391.711  Negative charged surface: 133.376  Volume: 258.625
  Hydrophobic surface: 369.901  Hydrophilic surface: 155.185
 
 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.