MMsINC Database Search


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MMsINC code: MMs02361686

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

Oc1cc(NC=O)ccc1C(=O)[O-]

InChI:

InChI=1/C8H7NO4/c10-4-9-5-1-2-6(8(12)13)7(11)3-5/h1-4,11H,(H,9,10)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.90293 kcal/mol

Physical Properties
Molecular Weight: 180.139 g/mol	logS: -1.35115	SlogP: -0.676	Reactive groups: 0

Topological Properties
Globularity: 1.08877e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0978	Sterimol/B3: 2.81433
Sterimol/B4: 4.89111	Sterimol/L: 11.6217

Surface and Volume Properties
Accessible surface: 336.359	Positive charged surface: 169.679	Negative charged surface: 166.68	Volume: 150.25
Hydrophobic surface: 138.256	Hydrophilic surface: 198.103

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:

MMs02361685
NCID-ZINC01749372