MMsINC Database Search


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MMsINC code: MMs01457487

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C19H18N2O5/c1-12(22)16-8-3-4-9-17(16)21-18(24)11-26-19(25)14-6-5-7-15(10-14)20-13(2)23/h3-10H,11H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.017 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.28476	SlogP: 2.6431	Reactive groups: 0

Topological Properties
Globularity: 0.020243	Sterimol/B1: 2.37818	Sterimol/B2: 2.52748	Sterimol/B3: 3.98931
Sterimol/B4: 7.34132	Sterimol/L: 19.4632

Surface and Volume Properties
Accessible surface: 631.551	Positive charged surface: 372.112	Negative charged surface: 259.44	Volume: 329.625
Hydrophobic surface: 474.458	Hydrophilic surface: 157.093

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.