MMsINC Database Search


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MMsINC code: MMs01538868

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(CC(=O)NCc1ccc(cc1)C(OC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H20N2O5/c1-13(22)21-16-7-9-17(10-8-16)26-12-18(23)20-11-14-3-5-15(6-4-14)19(24)25-2/h3-10H,11-12H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0833 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.96691	SlogP: 2.3932	Reactive groups: 0

Topological Properties
Globularity: 0.0225839	Sterimol/B1: 3.05189	Sterimol/B2: 3.53407	Sterimol/B3: 3.90867
Sterimol/B4: 6.17042	Sterimol/L: 23.1666

Surface and Volume Properties
Accessible surface: 666.542	Positive charged surface: 433.385	Negative charged surface: 233.157	Volume: 336.25
Hydrophobic surface: 508.724	Hydrophilic surface: 157.818

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.