MMsINC Database Search


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MMsINC code: MMs00105369

Type: Neutral
Formula: C₁₀H₇NO₄

SMILES:

O1c2cc(O)ccc2C=C(C(=O)N)C1=O

InChI:

InChI=1/C10H7NO4/c11-9(13)7-3-5-1-2-6(12)4-8(5)15-10(7)14/h1-4,12H,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6318 kcal/mol

Physical Properties
Molecular Weight: 205.169 g/mol	logS: -2.6972	SlogP: 0.1799	Reactive groups: 0

Topological Properties
Globularity: 0.0086052	Sterimol/B1: 2.31577	Sterimol/B2: 2.38651	Sterimol/B3: 2.54576
Sterimol/B4: 5.32303	Sterimol/L: 12.6352

Surface and Volume Properties
Accessible surface: 370.363	Positive charged surface: 204.566	Negative charged surface: 165.798	Volume: 171.625
Hydrophobic surface: 165.569	Hydrophilic surface: 204.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.