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CHEMSTAR-ZINC00142323

 MMsINC code: MMs01073191
Type: Ionized
Formula: C14H20N2O6-2
SMILES:   O=C(NC1CCCCC1NC(=O)CCC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C14H22N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h9-10H,1-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.13705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.322 g/mol  logS: -0.93186  SlogP: -2.4098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909213  Sterimol/B1: 2.36941  Sterimol/B2: 3.12112  Sterimol/B3: 3.46681
  Sterimol/B4: 10.3273  Sterimol/L: 13.0712 
 
 Surface and Volume Properties
  Accessible surface: 568.84  Positive charged surface: 346.343  Negative charged surface: 222.497  Volume: 284
  Hydrophobic surface: 300.52  Hydrophilic surface: 268.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01073190
CHEMSTAR-ZINC00142323