MMsINC Database Search


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MMsINC code: MMs02138122

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O1c2c(cccc2)C(=O)/C(=C\c2ccccc2OC)/C1c1ccccc1

InChI:

InChI=1/C23H18O3/c1-25-20-13-7-5-11-17(20)15-19-22(24)18-12-6-8-14-21(18)26-23(19)16-9-3-2-4-10-16/h2-15,23H,1H3/b19-15+/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.802 kcal/mol

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

Topological Properties
Globularity: 0.123636	Sterimol/B1: 2.63343	Sterimol/B2: 4.36625	Sterimol/B3: 4.8999
Sterimol/B4: 7.25133	Sterimol/L: 13.697

Surface and Volume Properties
Accessible surface: 583.997	Positive charged surface: 359.452	Negative charged surface: 224.545	Volume: 332.625
Hydrophobic surface: 554.108	Hydrophilic surface: 29.889

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.