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NCID-ZINC01692310

 MMsINC code: MMs02324074
Type: Neutral
Formula: C12H24N2O4
SMILES:   OC(=O)C(NCCCCCCNC(C(O)=O)C)C
InChI:   InChI=1/C12H24N2O4/c1-9(11(15)16)13-7-5-3-4-6-8-14-10(2)12(17)18/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -0.5776  SlogP: 0.6722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256812  Sterimol/B1: 2.35804  Sterimol/B2: 2.60401  Sterimol/B3: 3.16572
  Sterimol/B4: 5.10107  Sterimol/L: 19.6938 
 
 Surface and Volume Properties
  Accessible surface: 560.547  Positive charged surface: 403.087  Negative charged surface: 157.46  Volume: 265.125
  Hydrophobic surface: 299.281  Hydrophilic surface: 261.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.