MMsINC Database Search


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MMsINC code: MMs02236078

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

OC(=O)c1cnccc1C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2638 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -2.16895	SlogP: 2.0108	Reactive groups: 0

Topological Properties
Globularity: 0.201081	Sterimol/B1: 3.22653	Sterimol/B2: 4.1904	Sterimol/B3: 5.1304
Sterimol/B4: 5.22103	Sterimol/L: 11.671

Surface and Volume Properties
Accessible surface: 413.39	Positive charged surface: 250.67	Negative charged surface: 162.72	Volume: 207.625
Hydrophobic surface: 289.821	Hydrophilic surface: 123.569

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

MMs02236079
NCID-ZINC01577908