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IBS-ZINC02121357

 MMsINC code: MMs01790291
Type: Ionized
Formula: C14H20N2O7-2
SMILES:   O(N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(=O)C(C)(C)C
InChI:   InChI=1/C14H22N2O7/c1-14(2,3)13(22)23-16-6-4-5-9(16)11(19)15-8(12(20)21)7-10(17)18/h8-9H,4-7H2,1-3H3,(H,15,19)(H,17,18)(H,20,21)/p-2/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=81.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.321 g/mol  logS: -1.5037  SlogP: -2.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112664  Sterimol/B1: 2.64073  Sterimol/B2: 3.80703  Sterimol/B3: 4.46259
  Sterimol/B4: 7.72545  Sterimol/L: 14.4393 
 
 Surface and Volume Properties
  Accessible surface: 537.275  Positive charged surface: 326.04  Negative charged surface: 211.235  Volume: 293.375
  Hydrophobic surface: 308.703  Hydrophilic surface: 228.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01790290
IBS-ZINC02121357