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MMsINC code: MMs00013628

Type: Ionized
Formula: C₆H₇NO₅-2

SMILES:

O=C(NC(CC(=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8489 kcal/mol

Physical Properties
Molecular Weight: 173.124 g/mol	logS: -0.16497	SlogP: -3.619	Reactive groups: 0

Topological Properties
Globularity: 0.180785	Sterimol/B1: 2.92506	Sterimol/B2: 3.49986	Sterimol/B3: 4.35014
Sterimol/B4: 4.42592	Sterimol/L: 9.34903

Surface and Volume Properties
Accessible surface: 338.527	Positive charged surface: 149.392	Negative charged surface: 189.136	Volume: 143.5
Hydrophobic surface: 123.791	Hydrophilic surface: 214.736

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

MMs00013627
ACROSORGANICS-ZINC02446417