MMsINC Database Search


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MMsINC code: MMs00450052

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C19H20N2O5/c1-24-18(22)15(9-13-5-3-2-4-6-13)21-19(23)20-11-14-7-8-16-17(10-14)26-12-25-16/h2-8,10,15H,9,11-12H2,1H3,(H2,20,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1734 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.56487	SlogP: 2.26517	Reactive groups: 1

Topological Properties
Globularity: 0.0593958	Sterimol/B1: 2.018	Sterimol/B2: 3.37984	Sterimol/B3: 3.84826
Sterimol/B4: 10.9455	Sterimol/L: 16.3251

Surface and Volume Properties
Accessible surface: 648.425	Positive charged surface: 428.72	Negative charged surface: 219.705	Volume: 333
Hydrophobic surface: 504.754	Hydrophilic surface: 143.671

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.