MMsINC Database Search


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MMsINC code: MMs01461784

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OC(C(=O)c1ccc(cc1)C)C)=O

InChI:

InChI=1/C20H16O5/c1-12-7-9-14(10-8-12)19(22)13(2)24-20(23)18-11-16(21)15-5-3-4-6-17(15)25-18/h3-11,13H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3637 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -6.08914	SlogP: 3.26862	Reactive groups: 1

Topological Properties
Globularity: 0.0359871	Sterimol/B1: 2.10706	Sterimol/B2: 4.39558	Sterimol/B3: 4.68932
Sterimol/B4: 5.13589	Sterimol/L: 19.1353

Surface and Volume Properties
Accessible surface: 602.337	Positive charged surface: 320.601	Negative charged surface: 281.736	Volume: 313.875
Hydrophobic surface: 472.262	Hydrophilic surface: 130.075

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.