MMsINC Database Search


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MMsINC code: MMs01981727

Type: Neutral
Formula: C₂₀H₁₆N₂O₆

SMILES:

O=C1N(C(=O)C=C1Nc1cc(ccc1)C(OC)=O)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C20H16N2O6/c1-27-19(25)12-5-3-7-14(9-12)21-16-11-17(23)22(18(16)24)15-8-4-6-13(10-15)20(26)28-2/h3-11,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.207 kcal/mol

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -4.94276	SlogP: 2.129	Reactive groups: 1

Topological Properties
Globularity: 0.0198636	Sterimol/B1: 2.11325	Sterimol/B2: 2.55842	Sterimol/B3: 3.66924
Sterimol/B4: 8.48904	Sterimol/L: 19.1547

Surface and Volume Properties
Accessible surface: 637.295	Positive charged surface: 401.554	Negative charged surface: 235.741	Volume: 338.625
Hydrophobic surface: 466.879	Hydrophilic surface: 170.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.