MMsINC Database Search


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MMsINC code: MMs00764093

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O4/c1-23-11-7-8-16(24-2)15(9-11)20-18(22)17(21)13-10-19-14-6-4-3-5-12(13)14/h3-10,19H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.037 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.07688	SlogP: 3.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0138384	Sterimol/B1: 2.25038	Sterimol/B2: 2.5638	Sterimol/B3: 3.21642
Sterimol/B4: 9.16125	Sterimol/L: 16.8387

Surface and Volume Properties
Accessible surface: 580.535	Positive charged surface: 374.676	Negative charged surface: 199.343	Volume: 300.125
Hydrophobic surface: 449.545	Hydrophilic surface: 130.99

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: no related molecules available.