MMsINC Database Search


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MMsINC code: MMs03307707

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C=1C(=O)c2c(N(CC=C)C=1O)cccc2

InChI:

InChI=1/C21H18N2O5/c1-2-9-23-15-6-4-3-5-14(15)19(24)18(21(23)26)20(25)22-11-13-7-8-16-17(10-13)28-12-27-16/h2-8,10,26H,1,9,11-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4229 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.40329	SlogP: 2.9564	Reactive groups: 1

Topological Properties
Globularity: 0.0846567	Sterimol/B1: 2.097	Sterimol/B2: 3.35557	Sterimol/B3: 4.53724
Sterimol/B4: 8.84701	Sterimol/L: 17.5176

Surface and Volume Properties
Accessible surface: 634.931	Positive charged surface: 382.625	Negative charged surface: 252.306	Volume: 344.5
Hydrophobic surface: 422.12	Hydrophilic surface: 212.811

Pharmacophoric Properties
Hydrogen bond donors: 3	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.