MMsINC Database Search


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MMsINC code: MMs00457464

Type: Ionized
Formula: C₈H₉N₂O₄-

SMILES:

Oc1cc[n+](cc1[O-])CC(N)C(=O)[O-]

InChI:

InChI=1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.261 kcal/mol

Physical Properties
Molecular Weight: 197.17 g/mol	logS: 0.51944	SlogP: -1.8329	Reactive groups: 0

Topological Properties
Globularity: 0.0832581	Sterimol/B1: 2.41596	Sterimol/B2: 2.73117	Sterimol/B3: 3.3414
Sterimol/B4: 5.6601	Sterimol/L: 12.0433

Surface and Volume Properties
Accessible surface: 365.857	Positive charged surface: 204.578	Negative charged surface: 161.279	Volume: 167.625
Hydrophobic surface: 127.939	Hydrophilic surface: 237.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00457462
AURORAFEINCHEMIE-ZINC03860633