MMsINC Database Search


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MMsINC code: MMs02330783

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

Oc1c(cccc1NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C9H9NO4/c1-5(11)10-7-4-2-3-6(8(7)12)9(13)14/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)=7.63756 kcal/mol

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

Topological Properties
Globularity: 0.0100676	Sterimol/B1: 2.34527	Sterimol/B2: 2.40766	Sterimol/B3: 3.81298
Sterimol/B4: 5.09723	Sterimol/L: 12.5846

Surface and Volume Properties
Accessible surface: 366.318	Positive charged surface: 184.632	Negative charged surface: 181.686	Volume: 169.875
Hydrophobic surface: 206.79	Hydrophilic surface: 159.528

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:

MMs02330782
NCID-ZINC01701208