MMsINC Database Search


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MMsINC code: MMs00491753

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H11NO3/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7593 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -4.07086	SlogP: 2.6898	Reactive groups: 0

Topological Properties
Globularity: 0.00336027	Sterimol/B1: 2.10383	Sterimol/B2: 2.51238	Sterimol/B3: 3.34689
Sterimol/B4: 4.81415	Sterimol/L: 15.9635

Surface and Volume Properties
Accessible surface: 470.768	Positive charged surface: 237.418	Negative charged surface: 233.35	Volume: 245.625
Hydrophobic surface: 359.882	Hydrophilic surface: 110.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.