MMsINC Database Search


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MMsINC code: MMs00042078

Type: Ionized
Formula: C₈H₆NO₄-

SMILES:

O(C(=O)c1ccc(nc1)C(=O)[O-])C

InChI:

InChI=1/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9853 kcal/mol

Physical Properties
Molecular Weight: 180.139 g/mol	logS: -0.89124	SlogP: -0.7683	Reactive groups: 0

Topological Properties
Globularity: 0.0102106	Sterimol/B1: 2.38426	Sterimol/B2: 2.38725	Sterimol/B3: 3.30159
Sterimol/B4: 4.17869	Sterimol/L: 12.3653

Surface and Volume Properties
Accessible surface: 357.213	Positive charged surface: 213.145	Negative charged surface: 144.068	Volume: 156.875
Hydrophobic surface: 210.035	Hydrophilic surface: 147.178

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00042077
APOLLO-ZINC00016086