MMsINC Database Search


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MMsINC code: MMs03195334

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

Oc1cc(ccc1/C(/O)=C/C(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C20H22O3/c1-13-5-10-16(18(22)11-13)19(23)12-17(21)14-6-8-15(9-7-14)20(2,3)4/h5-12,22-23H,1-4H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.616 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.76914	SlogP: 4.77992	Reactive groups: 1

Topological Properties
Globularity: 0.0233349	Sterimol/B1: 2.32049	Sterimol/B2: 3.51215	Sterimol/B3: 3.67701
Sterimol/B4: 6.59338	Sterimol/L: 17.9372

Surface and Volume Properties
Accessible surface: 578.453	Positive charged surface: 347.797	Negative charged surface: 230.656	Volume: 315.25
Hydrophobic surface: 432.623	Hydrophilic surface: 145.83

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03195335 PUBCHEM-ZINC05061419	MMs03195337 PUBCHEM-ZINC05061419	MMs03195336 PUBCHEM-ZINC05061419
MMs03195338 PUBCHEM-ZINC05061419