MMsINC Database Search


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MMsINC code: MMs02749698

Type: Neutral
Formula: C₂₄H₂₀O₃

SMILES:

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

InChI:

InChI=1/C24H20O3/c1-2-26-19-14-12-17(13-15-19)16-21-23(25)20-10-6-7-11-22(20)27-24(21)18-8-4-3-5-9-18/h3-16,24H,2H2,1H3/b21-16-/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.798 kcal/mol

Physical Properties
Molecular Weight: 356.421 g/mol	logS: -6.31781	SlogP: 5.5808	Reactive groups: 1

Topological Properties
Globularity: 0.129258	Sterimol/B1: 3.32475	Sterimol/B2: 5.10436	Sterimol/B3: 5.55288
Sterimol/B4: 6.01062	Sterimol/L: 17.1796

Surface and Volume Properties
Accessible surface: 622.901	Positive charged surface: 353.362	Negative charged surface: 269.539	Volume: 352.25
Hydrophobic surface: 547.243	Hydrophilic surface: 75.658

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.