MMsINC Database Search


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MMsINC code: MMs03781151

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(ccc(C)c2C)C(O)=C(C(CC(=O)C)c2ccccc2)C1=O

InChI:

InChI=1/C21H20O4/c1-12-9-10-16-19(23)18(21(24)25-20(16)14(12)3)17(11-13(2)22)15-7-5-4-6-8-15/h4-10,17,23H,11H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.216 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.01362	SlogP: 4.25444	Reactive groups: 1

Topological Properties
Globularity: 0.161373	Sterimol/B1: 3.54057	Sterimol/B2: 5.14838	Sterimol/B3: 5.47086
Sterimol/B4: 5.50506	Sterimol/L: 14.7539

Surface and Volume Properties
Accessible surface: 573.379	Positive charged surface: 328.35	Negative charged surface: 245.03	Volume: 319
Hydrophobic surface: 489.56	Hydrophilic surface: 83.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.