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PUBCHEM-ZINC00538707

 MMsINC code: MMs02700772
Type: Neutral
Formula: C12H22N2O4
SMILES:   O1C(CN(CC1C)C(=O)NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C12H22N2O4/c1-7(2)10(11(15)16)13-12(17)14-5-8(3)18-9(4)6-14/h7-10H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8-,9+,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.17083  SlogP: 0.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120037  Sterimol/B1: 2.06337  Sterimol/B2: 3.1554  Sterimol/B3: 4.6843
  Sterimol/B4: 6.88912  Sterimol/L: 14.1119 
 
 Surface and Volume Properties
  Accessible surface: 498.088  Positive charged surface: 356.27  Negative charged surface: 141.818  Volume: 255.375
  Hydrophobic surface: 303.158  Hydrophilic surface: 194.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02700773
PUBCHEM-ZINC00538707