MMsINC Database Search


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MMsINC code: MMs01455051

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

Oc1c(cccc1C)C(OCC(=O)NC(=O)Nc1ccc(cc1C)C)=O

InChI:

InChI=1/C19H20N2O5/c1-11-7-8-15(13(3)9-11)20-19(25)21-16(22)10-26-18(24)14-6-4-5-12(2)17(14)23/h4-9,23H,10H2,1-3H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2685 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.42448	SlogP: 2.82256	Reactive groups: 0

Topological Properties
Globularity: 0.0101497	Sterimol/B1: 2.71627	Sterimol/B2: 3.00795	Sterimol/B3: 3.06955
Sterimol/B4: 6.31876	Sterimol/L: 21.4632

Surface and Volume Properties
Accessible surface: 652.781	Positive charged surface: 402.484	Negative charged surface: 250.297	Volume: 333.5
Hydrophobic surface: 492.887	Hydrophilic surface: 159.894

Pharmacophoric Properties
Hydrogen bond donors: 3	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.