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MMsINC code: MMs03686221

Type: Ionized
Formula: C₆H₈NO₆-

SMILES:

O(C(=O)CC([NH3+])C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5724 kcal/mol

Physical Properties
Molecular Weight: 190.131 g/mol	logS: -0.06018	SlogP: -4.97	Reactive groups: 1

Topological Properties
Globularity: 0.0974439	Sterimol/B1: 3.02109	Sterimol/B2: 3.23427	Sterimol/B3: 3.32977
Sterimol/B4: 4.05712	Sterimol/L: 12.3002

Surface and Volume Properties
Accessible surface: 357.731	Positive charged surface: 196.564	Negative charged surface: 161.167	Volume: 152.875
Hydrophobic surface: 102.538	Hydrophilic surface: 255.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03686220
PUBCHEM-ZINC06360522