MMsINC Database Search


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MMsINC code: MMs00095445

Type: Ionized
Formula: C₁₉H₁₀NO₅-

SMILES:

Oc1cc(N2C(=O)c3c4c(cccc4c(cc3)C(=O)[O-])C2=O)ccc1

InChI:

InChI=1/C19H11NO5/c21-11-4-1-3-10(9-11)20-17(22)14-6-2-5-12-13(19(24)25)7-8-15(16(12)14)18(20)23/h1-9,21H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3651 kcal/mol

Physical Properties
Molecular Weight: 332.291 g/mol	logS: -5.50437	SlogP: 1.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0189474	Sterimol/B1: 2.097	Sterimol/B2: 3.15666	Sterimol/B3: 3.28983
Sterimol/B4: 6.71819	Sterimol/L: 15.7844

Surface and Volume Properties
Accessible surface: 513.946	Positive charged surface: 234.923	Negative charged surface: 268.761	Volume: 288
Hydrophobic surface: 328.578	Hydrophilic surface: 185.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00095444
ASINEX-ZINC00234587