MMsINC Database Search


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MMsINC code: MMs00728209

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4813 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.28676	SlogP: 2.3932	Reactive groups: 0

Topological Properties
Globularity: 0.0238016	Sterimol/B1: 3.48228	Sterimol/B2: 4.03618	Sterimol/B3: 4.12668
Sterimol/B4: 5.12152	Sterimol/L: 22.7574

Surface and Volume Properties
Accessible surface: 659.49	Positive charged surface: 437.67	Negative charged surface: 221.82	Volume: 336.375
Hydrophobic surface: 487.033	Hydrophilic surface: 172.457

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.