MMsINC Database Search


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MMsINC code: MMs03323074

Type: Neutral
Formula: C₂₅H₂₀O₂

SMILES:

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

InChI:

InChI=1/C25H20O2/c26-24(19-25(27)22-14-8-3-9-15-22)18-23(21-12-6-2-7-13-21)17-16-20-10-4-1-5-11-20/h1-19,26H/b17-16+,23-18-,24-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.263 kcal/mol

Physical Properties
Molecular Weight: 352.433 g/mol	logS: -7.05362	SlogP: 6.1082	Reactive groups: 1

Topological Properties
Globularity: 0.0205149	Sterimol/B1: 3.21716	Sterimol/B2: 3.26219	Sterimol/B3: 3.65193
Sterimol/B4: 9.19548	Sterimol/L: 19.5502

Surface and Volume Properties
Accessible surface: 652.164	Positive charged surface: 346.795	Negative charged surface: 305.37	Volume: 361.375
Hydrophobic surface: 614.659	Hydrophilic surface: 37.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03323075
PUBCHEM-ZINC05606628