MMsINC Database Search


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MMsINC code: MMs01719977

Type: Neutral
Formula: C₂₄H₁₈O₄

SMILES:

O1c2c(cccc2)C(=O)/C(=C/c2ccc(cc2)C(OC)=O)/C1c1ccccc1

InChI:

InChI=1/C24H18O4/c1-27-24(26)18-13-11-16(12-14-18)15-20-22(25)19-9-5-6-10-21(19)28-23(20)17-7-3-2-4-8-17/h2-15,23H,1H3/b20-15-/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.025 kcal/mol

Physical Properties
Molecular Weight: 370.404 g/mol	logS: -6.32195	SlogP: 4.9687	Reactive groups: 1

Topological Properties
Globularity: 0.126936	Sterimol/B1: 3.16092	Sterimol/B2: 5.25002	Sterimol/B3: 5.66579
Sterimol/B4: 5.7221	Sterimol/L: 17.191

Surface and Volume Properties
Accessible surface: 617.965	Positive charged surface: 352.559	Negative charged surface: 265.406	Volume: 353.625
Hydrophobic surface: 534.13	Hydrophilic surface: 83.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.