MMsINC Database Search


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MMsINC code: MMs01697185

Type: Neutral
Formula: C₂₄H₂₀O₃

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H20O3/c1-16-8-13-22-20(14-23(25)27-24(22)17(16)2)15-26-21-11-9-19(10-12-21)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.157 kcal/mol

Physical Properties
Molecular Weight: 356.421 g/mol	logS: -7.68608	SlogP: 5.35184	Reactive groups: 0

Topological Properties
Globularity: 0.00364255	Sterimol/B1: 2.37524	Sterimol/B2: 2.4246	Sterimol/B3: 2.51195
Sterimol/B4: 8.08197	Sterimol/L: 20.0704

Surface and Volume Properties
Accessible surface: 632.849	Positive charged surface: 330.724	Negative charged surface: 291.72	Volume: 352.875
Hydrophobic surface: 569.512	Hydrophilic surface: 63.337

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.