MMsINC Database Search


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MMsINC code: MMs02746179

Type: Neutral
Formula: C₂₀H₁₄N₂O₆

SMILES:

O(C(=O)c1ccccc1)C1C(OC(=O)c2ccccc2)C(=O)N(CC#N)C1=O

InChI:

InChI=1/C20H14N2O6/c21-11-12-22-17(23)15(27-19(25)13-7-3-1-4-8-13)16(18(22)24)28-20(26)14-9-5-2-6-10-14/h1-10,15-16H,12H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5273 kcal/mol

Physical Properties
Molecular Weight: 378.34 g/mol	logS: -4.92278	SlogP: 1.32998	Reactive groups: 0

Topological Properties
Globularity: 0.110343	Sterimol/B1: 2.39332	Sterimol/B2: 3.47906	Sterimol/B3: 4.49514
Sterimol/B4: 9.66921	Sterimol/L: 16.9021

Surface and Volume Properties
Accessible surface: 650.58	Positive charged surface: 325.175	Negative charged surface: 325.405	Volume: 337.25
Hydrophobic surface: 437.308	Hydrophilic surface: 213.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.