MMsINC Database Search


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MMsINC code: MMs02656736

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

OC(=O)c1cc(ncc1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5439 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -2.32187	SlogP: 2.0108	Reactive groups: 0

Topological Properties
Globularity: 0.00133797	Sterimol/B1: 2.19746	Sterimol/B2: 2.31121	Sterimol/B3: 3.75601
Sterimol/B4: 4.72756	Sterimol/L: 14.5386

Surface and Volume Properties
Accessible surface: 420.386	Positive charged surface: 232.197	Negative charged surface: 188.19	Volume: 207
Hydrophobic surface: 279.165	Hydrophilic surface: 141.221

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

MMs02656737
PUBCHEM-ZINC00331417