MMsINC Database Search


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MMsINC code: MMs01223432

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O1c2c(cccc2)C(=O)/C(=C/c2cc(OC)ccc2)/C1c1ccccc1

InChI:

InChI=1/C23H18O3/c1-25-18-11-7-8-16(14-18)15-20-22(24)19-12-5-6-13-21(19)26-23(20)17-9-3-2-4-10-17/h2-15,23H,1H3/b20-15-/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.16 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -5.9906	SlogP: 5.1907	Reactive groups: 1

Topological Properties
Globularity: 0.119474	Sterimol/B1: 3.65599	Sterimol/B2: 4.97222	Sterimol/B3: 5.02335
Sterimol/B4: 6.45421	Sterimol/L: 15.2764

Surface and Volume Properties
Accessible surface: 573.82	Positive charged surface: 331.886	Negative charged surface: 241.934	Volume: 331.5
Hydrophobic surface: 528.757	Hydrophilic surface: 45.063

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.