MMsINC Database Search


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MMsINC code: MMs02971501

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(CCOc1ccccc1C=C1C(=O)NC(=O)NC1=O)c1cc(ccc1C)C

InChI:

InChI=1/C21H20N2O5/c1-13-7-8-14(2)18(11-13)28-10-9-27-17-6-4-3-5-15(17)12-16-19(24)22-21(26)23-20(16)25/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0286 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.34059	SlogP: 2.51064	Reactive groups: 0

Topological Properties
Globularity: 0.128168	Sterimol/B1: 2.29606	Sterimol/B2: 5.01665	Sterimol/B3: 7.11871
Sterimol/B4: 7.29024	Sterimol/L: 15.8661

Surface and Volume Properties
Accessible surface: 651.22	Positive charged surface: 404.112	Negative charged surface: 247.108	Volume: 351.25
Hydrophobic surface: 468.079	Hydrophilic surface: 183.141

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.