MMsINC Database Search


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MMsINC code: MMs00539566

Type: Neutral
Formula: C₂₄H₂₀O₃

SMILES:

O1C(=C\C(=C/c2c3c(ccc2OC)cccc3)\C1=O)c1cc(ccc1C)C

InChI:

InChI=1/C24H20O3/c1-15-8-9-16(2)20(12-15)23-14-18(24(25)27-23)13-21-19-7-5-4-6-17(19)10-11-22(21)26-3/h4-14H,1-3H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.626 kcal/mol

Physical Properties
Molecular Weight: 356.421 g/mol	logS: -7.96644	SlogP: 5.44654	Reactive groups: 0

Topological Properties
Globularity: 0.0240384	Sterimol/B1: 2.81872	Sterimol/B2: 3.00476	Sterimol/B3: 3.63599
Sterimol/B4: 8.38232	Sterimol/L: 17.2142

Surface and Volume Properties
Accessible surface: 617.43	Positive charged surface: 374.687	Negative charged surface: 232.786	Volume: 354.25
Hydrophobic surface: 582.065	Hydrophilic surface: 35.365

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.