MMsINC Database Search


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MMsINC code: MMs02082985

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCc2ccccc2C)cc1)C

InChI:

InChI=1/C18H18N2O4/c1-12-5-3-4-6-14(12)11-19-16(21)17(22)20-15-9-7-13(8-10-15)18(23)24-2/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4949 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.38309	SlogP: 2.30292	Reactive groups: 0

Topological Properties
Globularity: 0.0453572	Sterimol/B1: 2.15094	Sterimol/B2: 3.55579	Sterimol/B3: 5.7494
Sterimol/B4: 6.14065	Sterimol/L: 18.8827

Surface and Volume Properties
Accessible surface: 605.654	Positive charged surface: 373.991	Negative charged surface: 231.663	Volume: 310.75
Hydrophobic surface: 467.781	Hydrophilic surface: 137.873

Pharmacophoric Properties
Hydrogen bond donors: 2	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.