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PUBCHEM-ZINC05112667

 MMsINC code: MMs03201090
Type: Ionized
Formula: C7H10NO7-
SMILES:   OC(C(NC=O)C=O)C(O)C(O)C(=O)[O-]
InChI:   InChI=1/C7H11NO7/c9-1-3(8-2-10)4(11)5(12)6(13)7(14)15/h1-6,11-13H,(H,8,10)(H,14,15)/p-1/t3-,4+,5+,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.157 g/mol  logS: 0.65939  SlogP: -4.8675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194013  Sterimol/B1: 2.13653  Sterimol/B2: 2.89605  Sterimol/B3: 3.89296
  Sterimol/B4: 5.29903  Sterimol/L: 10.9118 
 
 Surface and Volume Properties
  Accessible surface: 385.029  Positive charged surface: 213.154  Negative charged surface: 171.876  Volume: 174
  Hydrophobic surface: 86.3546  Hydrophilic surface: 298.6744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03201089
PUBCHEM-ZINC05112667