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MMsINC code: MMs03206652

Type: Ionized
Formula: C₇H₁₀N₂O₆-2

SMILES:

O=C([O-])C(N)C[NH2+]C(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C7H12N2O6/c8-3(6(12)13)2-9-4(7(14)15)1-5(10)11/h3-4,9H,1-2,8H2,(H,10,11)(H,12,13)(H,14,15)/p-2/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0438 kcal/mol

Physical Properties
Molecular Weight: 218.165 g/mol	logS: 0.32476	SlogP: -7.1145	Reactive groups: 0

Topological Properties
Globularity: 0.0975835	Sterimol/B1: 2.84712	Sterimol/B2: 3.12105	Sterimol/B3: 4.14903
Sterimol/B4: 4.74713	Sterimol/L: 11.326

Surface and Volume Properties
Accessible surface: 378.967	Positive charged surface: 184.876	Negative charged surface: 194.091	Volume: 174.875
Hydrophobic surface: 86.3618	Hydrophilic surface: 292.6052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	Basic groups: 1
Chiral centers: 2

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:

MMs03206651
PUBCHEM-ZINC05131764