MMsINC Database Search


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MMsINC code: MMs02395861

Type: Tautomer
Formula: C₂₅H₂₂O₃

SMILES:

OC(\C=C\c1ccccc1)(C/C(/O)=C\C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22O3/c26-23(18-24(27)21-12-6-2-7-13-21)19-25(28,22-14-8-3-9-15-22)17-16-20-10-4-1-5-11-20/h1-18,26,28H,19H2/b17-16+,23-18+/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.583 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -5.59069	SlogP: 5.614	Reactive groups: 1

Topological Properties
Globularity: 0.0780268	Sterimol/B1: 2.69264	Sterimol/B2: 3.42529	Sterimol/B3: 4.16442
Sterimol/B4: 10.7069	Sterimol/L: 16.7942

Surface and Volume Properties
Accessible surface: 650.541	Positive charged surface: 354.313	Negative charged surface: 296.229	Volume: 373.25
Hydrophobic surface: 594.141	Hydrophilic surface: 56.4

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02395857
NCID-ZINC04714930