MMsINC Database Search


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MMsINC code: MMs00458134

Type: Neutral
Formula: C₁₂H₇NO₃

SMILES:

O1C2=C(C=CC1=O)C(=O)Nc1c2cccc1

InChI:

InChI=1/C12H7NO3/c14-10-6-5-8-11(16-10)7-3-1-2-4-9(7)13-12(8)15/h1-6H,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4227 kcal/mol

Physical Properties
Molecular Weight: 213.192 g/mol	logS: -3.67337	SlogP: 1.4628	Reactive groups: 0

Topological Properties
Globularity: 1.01017e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09887	Sterimol/B3: 2.95455
Sterimol/B4: 6.34084	Sterimol/L: 12.1125

Surface and Volume Properties
Accessible surface: 380.08	Positive charged surface: 197.052	Negative charged surface: 183.027	Volume: 188.125
Hydrophobic surface: 253.719	Hydrophilic surface: 126.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.