MMsINC Database Search


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MMsINC code: MMs01455377

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1ccc(cc1)C(=O)N(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.28 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.6017	SlogP: 2.19792	Reactive groups: 0

Topological Properties
Globularity: 0.0189524	Sterimol/B1: 3.47934	Sterimol/B2: 3.61481	Sterimol/B3: 4.21048
Sterimol/B4: 4.7744	Sterimol/L: 21.2972

Surface and Volume Properties
Accessible surface: 636.348	Positive charged surface: 431.768	Negative charged surface: 204.58	Volume: 334.5
Hydrophobic surface: 487.965	Hydrophilic surface: 148.383

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.