MMsINC Database Search


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MMsINC code: MMs02159617

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

OC(=O)c1cc(cnc1)-c1ccc(cc1)C=O

InChI:

InChI=1/C13H9NO3/c15-8-9-1-3-10(4-2-9)11-5-12(13(16)17)7-14-6-11/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5694 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -2.52863	SlogP: 2.2593	Reactive groups: 1

Topological Properties
Globularity: 5.1476e-07	Sterimol/B1: 2.09789	Sterimol/B2: 2.1021	Sterimol/B3: 3.17861
Sterimol/B4: 5.06987	Sterimol/L: 14.4035

Surface and Volume Properties
Accessible surface: 420.799	Positive charged surface: 240.048	Negative charged surface: 169.68	Volume: 210.625
Hydrophobic surface: 247.634	Hydrophilic surface: 173.165

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

MMs02159618
MAYBRIDGE-ZINC02548366