MMsINC Database Search


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MMsINC code: MMs01457342

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C19H20N2O6/c1-12(22)20-14-6-4-5-13(9-14)19(24)27-11-18(23)21-16-8-7-15(25-2)10-17(16)26-3/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.162 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.07325	SlogP: 2.4577	Reactive groups: 0

Topological Properties
Globularity: 0.00838166	Sterimol/B1: 2.75015	Sterimol/B2: 2.96573	Sterimol/B3: 4.56464
Sterimol/B4: 6.44326	Sterimol/L: 20.9913

Surface and Volume Properties
Accessible surface: 670.453	Positive charged surface: 459.044	Negative charged surface: 211.409	Volume: 344.375
Hydrophobic surface: 520.788	Hydrophilic surface: 149.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.