MMsINC Database Search


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MMsINC code: MMs02395860

Type: Tautomer
Formula: C₂₅H₂₂O₃

SMILES:

OC(\C=C\c1ccccc1)(CC(=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/h1-18,27-28H,19H2/b17-16+,24-18+/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.973 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -5.59069	SlogP: 5.4574	Reactive groups: 1

Topological Properties
Globularity: 0.142087	Sterimol/B1: 3.76038	Sterimol/B2: 4.02933	Sterimol/B3: 4.68972
Sterimol/B4: 6.71041	Sterimol/L: 17.8206

Surface and Volume Properties
Accessible surface: 645.509	Positive charged surface: 376.895	Negative charged surface: 268.614	Volume: 372.75
Hydrophobic surface: 578.041	Hydrophilic surface: 67.468

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