MMsINC Database Search


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MMsINC code: MMs02322392

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)c1cc(ccc1-c1ccc(cc1C(OCC)=O)C)C)CC

InChI:

InChI=1/C20H22O4/c1-5-23-19(21)17-11-13(3)7-9-15(17)16-10-8-14(4)12-18(16)20(22)24-6-2/h7-12H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9267 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -6.17698	SlogP: 4.32384	Reactive groups: 0

Topological Properties
Globularity: 0.401395	Sterimol/B1: 2.10201	Sterimol/B2: 2.26004	Sterimol/B3: 7.69978
Sterimol/B4: 8.4332	Sterimol/L: 13.8656

Surface and Volume Properties
Accessible surface: 611.671	Positive charged surface: 418.519	Negative charged surface: 191.845	Volume: 329.375
Hydrophobic surface: 537.048	Hydrophilic surface: 74.623

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.