MMsINC Database Search


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MMsINC code: MMs02971423

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O(CCOc1ccc(OC)cc1)c1cc(ccc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C20H18N2O6/c1-26-14-5-7-15(8-6-14)27-9-10-28-16-4-2-3-13(11-16)12-17-18(23)21-20(25)22-19(17)24/h2-8,11-12H,9-10H2,1H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3647 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -4.75658	SlogP: 1.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0370199	Sterimol/B1: 2.37688	Sterimol/B2: 3.84324	Sterimol/B3: 4.97091
Sterimol/B4: 5.72355	Sterimol/L: 22.067

Surface and Volume Properties
Accessible surface: 646.259	Positive charged surface: 415.599	Negative charged surface: 230.66	Volume: 341.5
Hydrophobic surface: 443.787	Hydrophilic surface: 202.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.