MMsINC Database Search


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MMsINC code: MMs00282410

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(ccc(OCC(=O)C(C)(C)C)c2)C(=CC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.29 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.54289	SlogP: 3.84859	Reactive groups: 1

Topological Properties
Globularity: 0.0472141	Sterimol/B1: 3.60737	Sterimol/B2: 3.63838	Sterimol/B3: 5.54531
Sterimol/B4: 5.90217	Sterimol/L: 16.5825

Surface and Volume Properties
Accessible surface: 602.197	Positive charged surface: 344.029	Negative charged surface: 258.168	Volume: 329.75
Hydrophobic surface: 447.955	Hydrophilic surface: 154.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.