MMsINC Database Search


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MMsINC code: MMs02278549

Type: Ionized
Formula: C₁₀H₆NO₄-

SMILES:

Oc1c2c(cc(nc2)C(=O)[O-])ccc1O

InChI:

InChI=1/C10H7NO4/c12-8-2-1-5-3-7(10(14)15)11-4-6(5)9(8)13/h1-4,12-13H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.334 kcal/mol

Physical Properties
Molecular Weight: 204.161 g/mol	logS: -1.66349	SlogP: 0.0095	Reactive groups: 0

Topological Properties
Globularity: 2.55443e-07	Sterimol/B1: 2.0971	Sterimol/B2: 2.09838	Sterimol/B3: 2.49012
Sterimol/B4: 6.00258	Sterimol/L: 12.2298

Surface and Volume Properties
Accessible surface: 362.888	Positive charged surface: 180.39	Negative charged surface: 171.706	Volume: 169.75
Hydrophobic surface: 176.505	Hydrophilic surface: 186.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02278548
NCID-ZINC01634580