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PUBCHEM-ZINC06592136

 MMsINC code: MMs03810937
Type: Neutral
Formula: C12H24N2O3
SMILES:   OC(=O)C(NC(=O)NCCCCC)C(CC)C
InChI:   InChI=1/C12H24N2O3/c1-4-6-7-8-13-12(17)14-10(11(15)16)9(3)5-2/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.40556  SlogP: 1.9751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0426137  Sterimol/B1: 3.07303  Sterimol/B2: 3.31094  Sterimol/B3: 3.51923
  Sterimol/B4: 4.48681  Sterimol/L: 18.0511 
 
 Surface and Volume Properties
  Accessible surface: 519.75  Positive charged surface: 382.335  Negative charged surface: 137.415  Volume: 252.75
  Hydrophobic surface: 329.306  Hydrophilic surface: 190.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03810938
PUBCHEM-ZINC06592136