MMsINC Database Search


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MMsINC code: MMs03375714

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(CCC1(C)C)c(ccc2O)C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C20H20O4/c1-20(2)12-11-16-15(8-10-18(23)19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.364 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.33005	SlogP: 4.09747	Reactive groups: 1

Topological Properties
Globularity: 0.0263707	Sterimol/B1: 2.0225	Sterimol/B2: 3.48271	Sterimol/B3: 4.82283
Sterimol/B4: 6.09388	Sterimol/L: 18.1681

Surface and Volume Properties
Accessible surface: 566.781	Positive charged surface: 343.492	Negative charged surface: 223.289	Volume: 313.875
Hydrophobic surface: 405.948	Hydrophilic surface: 160.833

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.