MMsINC Database Search


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MMsINC code: MMs02345795

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

OC(=O)c1cc(nc2c1cccc2)C(=O)C

InChI:

InChI=1/C12H9NO3/c1-7(14)11-6-9(12(15)16)8-4-2-3-5-10(8)13-11/h2-6H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.611 kcal/mol

Physical Properties
Molecular Weight: 215.208 g/mol	logS: -2.40801	SlogP: 2.1356	Reactive groups: 0

Topological Properties
Globularity: 0.00983544	Sterimol/B1: 2.11224	Sterimol/B2: 2.51398	Sterimol/B3: 4.23381
Sterimol/B4: 6.61175	Sterimol/L: 11.9246

Surface and Volume Properties
Accessible surface: 403.868	Positive charged surface: 220.912	Negative charged surface: 177.645	Volume: 196.625
Hydrophobic surface: 255.47	Hydrophilic surface: 148.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02345796
NCID-ZINC01720895