MMsINC Database Search


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MMsINC code: MMs02816443

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C)c1c(OCc2ccccc2)c2c(cc1OC)c(ncc2)-c1cc(OC)ccc1

InChI:

InChI=1/C25H23NO4/c1-27-19-11-7-10-18(14-19)23-21-15-22(28-2)25(29-3)24(20(21)12-13-26-23)30-16-17-8-5-4-6-9-17/h4-15H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.785 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.36922	SlogP: 5.773	Reactive groups: 0

Topological Properties
Globularity: 0.0348394	Sterimol/B1: 2.6661	Sterimol/B2: 4.2083	Sterimol/B3: 4.44311
Sterimol/B4: 7.54077	Sterimol/L: 20.1861

Surface and Volume Properties
Accessible surface: 681.388	Positive charged surface: 482.209	Negative charged surface: 188.26	Volume: 395.875
Hydrophobic surface: 637.933	Hydrophilic surface: 43.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.