MMsINC Database Search


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MMsINC code: MMs03016952

Type: Ionized
Formula: C₉H₉N₂O₄-

SMILES:

Oc1cc(cc(N)c1NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9418 kcal/mol

Physical Properties
Molecular Weight: 209.181 g/mol	logS: -1.18311	SlogP: -0.7037	Reactive groups: 0

Topological Properties
Globularity: 0.0111559	Sterimol/B1: 2.366	Sterimol/B2: 2.38213	Sterimol/B3: 4.22675
Sterimol/B4: 4.55125	Sterimol/L: 12.866

Surface and Volume Properties
Accessible surface: 389.151	Positive charged surface: 209.637	Negative charged surface: 179.515	Volume: 177.625
Hydrophobic surface: 176.574	Hydrophilic surface: 212.577

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03016951
PUBCHEM-ZINC03581100