MMsINC Database Search


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MMsINC code: MMs03195361

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C)c1cc(C(=O)\C=C(/O)\c2ccc(cc2)C(C)(C)C)c(O)cc1

InChI:

InChI=1/C20H22O4/c1-20(2,3)14-7-5-13(6-8-14)18(22)12-19(23)16-11-15(24-4)9-10-17(16)21/h5-12,21-22H,1-4H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.655 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.3456	SlogP: 4.4801	Reactive groups: 1

Topological Properties
Globularity: 0.0235291	Sterimol/B1: 2.41655	Sterimol/B2: 4.80453	Sterimol/B3: 5.11556
Sterimol/B4: 5.66147	Sterimol/L: 16.9002

Surface and Volume Properties
Accessible surface: 587.419	Positive charged surface: 380.344	Negative charged surface: 207.075	Volume: 326.75
Hydrophobic surface: 435.006	Hydrophilic surface: 152.413

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03195364 PUBCHEM-ZINC05061475	MMs03195362 PUBCHEM-ZINC05061475	MMs03195363 PUBCHEM-ZINC05061475
MMs03195365 PUBCHEM-ZINC05061475