MMsINC Database Search


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MMsINC code: MMs00582959

Type: Neutral
Formula: C₂₁H₁₈N₂O₆

SMILES:

O1\C(\C2=C(C(=O)NC(=C2)C)C1=O)=C\c1c2cc(OC)ccc2[nH]c1C(OCC)=
O

InChI:

InChI=1/C21H18N2O6/c1-4-28-21(26)18-13(12-8-11(27-3)5-6-15(12)23-18)9-16-14-7-10(2)22-19(24)17(14)20(25)29-16/h5-9,23H,4H2,1-3H3,(H,22,24)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9044 kcal/mol

Physical Properties
Molecular Weight: 394.383 g/mol	logS: -5.43431	SlogP: 2.5811	Reactive groups: 0

Topological Properties
Globularity: 0.199019	Sterimol/B1: 4.2741	Sterimol/B2: 4.85322	Sterimol/B3: 5.24528
Sterimol/B4: 7.659	Sterimol/L: 16.0808

Surface and Volume Properties
Accessible surface: 634.067	Positive charged surface: 402.089	Negative charged surface: 224.648	Volume: 351.625
Hydrophobic surface: 400.71	Hydrophilic surface: 233.357

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.