MMsINC Database Search


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MMsINC code: MMs02565523

Type: Neutral
Formula: C₂₆H₁₉NO₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCC(=O)c2c3c([nH]c2)cccc3)=C1c1ccccc1

InChI:

InChI=1/C26H19NO4/c1-16-11-12-19-23(13-16)31-25(17-7-3-2-4-8-17)26(24(19)29)30-15-22(28)20-14-27-21-10-6-5-9-18(20)21/h2-14,27H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.114 kcal/mol

Physical Properties
Molecular Weight: 409.441 g/mol	logS: -7.49797	SlogP: 5.31972	Reactive groups: 1

Topological Properties
Globularity: 0.0674635	Sterimol/B1: 3.68884	Sterimol/B2: 3.78514	Sterimol/B3: 4.09883
Sterimol/B4: 7.91678	Sterimol/L: 19.863

Surface and Volume Properties
Accessible surface: 685.774	Positive charged surface: 378.07	Negative charged surface: 301.997	Volume: 390.125
Hydrophobic surface: 576.924	Hydrophilic surface: 108.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.