MMsINC Database Search


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MMsINC code: MMs00539626

Type: Neutral
Formula: C₂₅H₂₀O₃

SMILES:

O1C(=C\C(=C/c2ccc(OCc3ccccc3)cc2)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C25H20O3/c1-18-7-11-21(12-8-18)24-16-22(25(26)28-24)15-19-9-13-23(14-10-19)27-17-20-5-3-2-4-6-20/h2-16H,17H2,1H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.108 kcal/mol

Physical Properties
Molecular Weight: 368.432 g/mol	logS: -7.38254	SlogP: 5.82172	Reactive groups: 0

Topological Properties
Globularity: 0.0178027	Sterimol/B1: 3.19573	Sterimol/B2: 3.28929	Sterimol/B3: 3.52704
Sterimol/B4: 6.08233	Sterimol/L: 23.1803

Surface and Volume Properties
Accessible surface: 675.847	Positive charged surface: 378.343	Negative charged surface: 297.504	Volume: 370.625
Hydrophobic surface: 623.135	Hydrophilic surface: 52.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.