MMsINC Database Search


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MMsINC code: MMs02389189

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O(C(=O)C)c1ccc(cc1)\C=C/c1nc(ccc1)\C=C/c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C25H21NO4/c1-18(27)29-24-14-8-20(9-15-24)6-12-22-4-3-5-23(26-22)13-7-21-10-16-25(17-11-21)30-19(2)28/h3-17H,1-2H3/b12-6-,13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.291 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -5.63418	SlogP: 5.273	Reactive groups: 0

Topological Properties
Globularity: 0.191656	Sterimol/B1: 2.54664	Sterimol/B2: 3.73327	Sterimol/B3: 6.10496
Sterimol/B4: 7.8766	Sterimol/L: 18.4607

Surface and Volume Properties
Accessible surface: 667.263	Positive charged surface: 409.998	Negative charged surface: 257.265	Volume: 390.75
Hydrophobic surface: 595.366	Hydrophilic surface: 71.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.