MMsINC Database Search


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MMsINC code: MMs03216160

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

Oc1cccc(C(=O)[O-])c1NC(=O)C

InChI:

InChI=1/C9H9NO4/c1-5(11)10-8-6(9(13)14)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.32518 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -1.46223	SlogP: -0.2859	Reactive groups: 0

Topological Properties
Globularity: 0.012268	Sterimol/B1: 2.35307	Sterimol/B2: 2.40161	Sterimol/B3: 4.45217
Sterimol/B4: 5.09785	Sterimol/L: 11.4602

Surface and Volume Properties
Accessible surface: 361.239	Positive charged surface: 179.635	Negative charged surface: 181.603	Volume: 165.875
Hydrophobic surface: 220.67	Hydrophilic surface: 140.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03216159
PUBCHEM-ZINC05160554