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MMsINC code: MMs03201370

Type: Ionized
Formula: C₆H₇NO₅-2

SMILES:

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

InChI:

InChI=1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2758 kcal/mol

Physical Properties
Molecular Weight: 173.124 g/mol	logS: -0.25566	SlogP: -3.619	Reactive groups: 0

Topological Properties
Globularity: 0.172978	Sterimol/B1: 2.63599	Sterimol/B2: 3.0642	Sterimol/B3: 3.61911
Sterimol/B4: 4.99067	Sterimol/L: 9.93774

Surface and Volume Properties
Accessible surface: 338.36	Positive charged surface: 169.392	Negative charged surface: 168.967	Volume: 141.625
Hydrophobic surface: 85.5386	Hydrophilic surface: 252.8214

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:

MMs03201369
PUBCHEM-ZINC05112941