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SIAL-ZINC02570036

 MMsINC code: MMs03914586
Type: Ionized
Formula: C9H13NO6-2
SMILES:   O(C(C)(C)C)C(=O)N(CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C9H15NO6/c1-9(2,3)16-8(15)10(4-6(11)12)5-7(13)14/h4-5H2,1-3H3,(H,11,12)(H,13,14)/p-2

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Potential Energy
Epot(MMFF94)=53.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.204 g/mol  logS: -1.22815  SlogP: -2.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183851  Sterimol/B1: 2.04183  Sterimol/B2: 3.52678  Sterimol/B3: 4.94218
  Sterimol/B4: 5.69846  Sterimol/L: 11.9209 
 
 Surface and Volume Properties
  Accessible surface: 425.015  Positive charged surface: 229.199  Negative charged surface: 195.816  Volume: 203.875
  Hydrophobic surface: 193.096  Hydrophilic surface: 231.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03914585
SIAL-ZINC02570036