MMsINC Database Search


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MMsINC code: MMs02337443

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

Oc1c2nccc(c2ccc1)C(=O)[O-]

InChI:

InChI=1/C10H7NO3/c12-8-3-1-2-6-7(10(13)14)4-5-11-9(6)8/h1-5,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.592 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -1.84132	SlogP: 0.3039	Reactive groups: 0

Topological Properties
Globularity: 0.00949844	Sterimol/B1: 2.37983	Sterimol/B2: 2.55194	Sterimol/B3: 2.77463
Sterimol/B4: 6.13078	Sterimol/L: 10.6278

Surface and Volume Properties
Accessible surface: 341.419	Positive charged surface: 174.135	Negative charged surface: 162.566	Volume: 163.625
Hydrophobic surface: 204.999	Hydrophilic surface: 136.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02337442
NCID-ZINC01710266