MMsINC Database Search


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MMsINC code: MMs01781881

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O1C(NC(=O)NC(C)c2ccccc2)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C19H20N2O5/c1-11(12-7-5-4-6-8-12)20-19(23)21-17-13-9-10-14(24-2)16(25-3)15(13)18(22)26-17/h4-11,17H,1-3H3,(H2,20,21,23)/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7409 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.9794	SlogP: 3.1242	Reactive groups: 1

Topological Properties
Globularity: 0.0681535	Sterimol/B1: 2.20377	Sterimol/B2: 3.47346	Sterimol/B3: 6.30576
Sterimol/B4: 6.39466	Sterimol/L: 17.978

Surface and Volume Properties
Accessible surface: 636.028	Positive charged surface: 417.605	Negative charged surface: 218.423	Volume: 332.25
Hydrophobic surface: 484.253	Hydrophilic surface: 151.775

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

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.