MMsINC Database Search


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MMsINC code: MMs02573510

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(cccc2)C(=O)C(OC(=O)C(C)(C)C)=C1c1ccccc1

InChI:

InChI=1/C20H18O4/c1-20(2,3)19(22)24-18-16(21)14-11-7-8-12-15(14)23-17(18)13-9-5-4-6-10-13/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2502 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.54335	SlogP: 4.2198	Reactive groups: 1

Topological Properties
Globularity: 0.0996807	Sterimol/B1: 2.19654	Sterimol/B2: 3.03231	Sterimol/B3: 5.13804
Sterimol/B4: 8.08703	Sterimol/L: 14.2368

Surface and Volume Properties
Accessible surface: 546.023	Positive charged surface: 319.195	Negative charged surface: 226.828	Volume: 311.625
Hydrophobic surface: 454.558	Hydrophilic surface: 91.465

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.