MMsINC Database Search


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MMsINC code: MMs02774814

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O1c2c(C=C(c3ccc(cc3)C(=O)Nc3ccc(cc3)C(OCC)=O)C1=O)cccc2

InChI:

InChI=1/C25H19NO5/c1-2-30-24(28)18-11-13-20(14-12-18)26-23(27)17-9-7-16(8-10-17)21-15-19-5-3-4-6-22(19)31-25(21)29/h3-15H,2H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.45 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -7.22742	SlogP: 4.5752	Reactive groups: 0

Topological Properties
Globularity: 0.00956044	Sterimol/B1: 2.6929	Sterimol/B2: 2.93637	Sterimol/B3: 3.50157
Sterimol/B4: 5.57588	Sterimol/L: 25.0679

Surface and Volume Properties
Accessible surface: 715.964	Positive charged surface: 403.008	Negative charged surface: 312.957	Volume: 388.5
Hydrophobic surface: 562.612	Hydrophilic surface: 153.352

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.