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MMsINC code: MMs02347467

Type: Tautomer
Formula: C₂₀H₁₈O₄

SMILES:

O=C(C(\C(=C(\O)/c1ccccc1)\C(=O)C)C(=O)C)c1ccccc1

InChI:

InChI=1/C20H18O4/c1-13(21)17(19(23)15-9-5-3-6-10-15)18(14(2)22)20(24)16-11-7-4-8-12-16/h3-12,17,24H,1-2H3/b20-18-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0414 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.08108	SlogP: 3.6328	Reactive groups: 1

Topological Properties
Globularity: 0.134995	Sterimol/B1: 2.4277	Sterimol/B2: 2.52204	Sterimol/B3: 5.2967
Sterimol/B4: 7.65868	Sterimol/L: 16.1364

Surface and Volume Properties
Accessible surface: 554.612	Positive charged surface: 292.074	Negative charged surface: 262.539	Volume: 314.625
Hydrophobic surface: 456.392	Hydrophilic surface: 98.22

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02347466
NCID-ZINC01723155