MMsINC Database Search


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MMsINC code: MMs01378121

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O(C)c1ccccc1\C=C\C(OCC(=O)c1cc(C)c(cc1C)C)=O

InChI:

InChI=1/C21H22O4/c1-14-11-16(3)18(12-15(14)2)19(22)13-25-21(23)10-9-17-7-5-6-8-20(17)24-4/h5-12H,13H2,1-4H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.135 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -5.84382	SlogP: 4.05976	Reactive groups: 0

Topological Properties
Globularity: 0.00585067	Sterimol/B1: 2.42371	Sterimol/B2: 2.51695	Sterimol/B3: 4.44387
Sterimol/B4: 5.70749	Sterimol/L: 19.7787

Surface and Volume Properties
Accessible surface: 639.555	Positive charged surface: 398.756	Negative charged surface: 240.799	Volume: 341.75
Hydrophobic surface: 566.756	Hydrophilic surface: 72.799

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.