MMsINC Database Search


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MMsINC code: MMs00587527

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2)C(=CC1=O)CCC

InChI:

InChI=1/C21H18O4/c1-3-4-14-9-21(22)25-20-11-19-17(10-16(14)20)18(12-24-19)13-5-7-15(23-2)8-6-13/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6683 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -8.05393	SlogP: 5.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0723911	Sterimol/B1: 2.25124	Sterimol/B2: 2.50676	Sterimol/B3: 4.23216
Sterimol/B4: 9.62916	Sterimol/L: 16.2467

Surface and Volume Properties
Accessible surface: 585.993	Positive charged surface: 353.713	Negative charged surface: 226.864	Volume: 321.875
Hydrophobic surface: 471.874	Hydrophilic surface: 114.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.