MMsINC Database Search


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MMsINC code: MMs01798009

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O1N=C(\C(=C\c2cc(OCC)c(OCc3ccccc3)cc2)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C26H23NO4/c1-3-29-24-16-20(11-14-23(24)30-17-19-7-5-4-6-8-19)15-22-25(27-31-26(22)28)21-12-9-18(2)10-13-21/h4-16H,3,17H2,1-2H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.044 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -7.7268	SlogP: 5.58362	Reactive groups: 0

Topological Properties
Globularity: 0.0490803	Sterimol/B1: 2.33988	Sterimol/B2: 2.43431	Sterimol/B3: 5.22879
Sterimol/B4: 9.74863	Sterimol/L: 21.8982

Surface and Volume Properties
Accessible surface: 738.585	Positive charged surface: 434.247	Negative charged surface: 304.337	Volume: 404.125
Hydrophobic surface: 632.174	Hydrophilic surface: 106.411

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

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Ions/Tautomers related molecules: no related molecules available.