MMsINC Database Search


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MMsINC code: MMs02557471

Type: Neutral
Formula: C₂₆H₂₀N₂O₅

SMILES:

O(C(=O)c1ccc(cc1)C)c1ccc(cc1)\C=C(\C(=O)Nc1ccccc1C(OC)=O)/C#
N

InChI:

InChI=1/C26H20N2O5/c1-17-7-11-19(12-8-17)25(30)33-21-13-9-18(10-14-21)15-20(16-27)24(29)28-23-6-4-3-5-22(23)26(31)32-2/h3-15H,1-2H3,(H,28,29)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.178 kcal/mol

Physical Properties
Molecular Weight: 440.455 g/mol	logS: -7.21736	SlogP: 4.5465	Reactive groups: 0

Topological Properties
Globularity: 0.0213312	Sterimol/B1: 2.88474	Sterimol/B2: 4.40532	Sterimol/B3: 5.16549
Sterimol/B4: 5.89847	Sterimol/L: 23.5793

Surface and Volume Properties
Accessible surface: 761.121	Positive charged surface: 441.212	Negative charged surface: 319.909	Volume: 416.5
Hydrophobic surface: 622.022	Hydrophilic surface: 139.099

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.