MMsINC Database Search


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MMsINC code: MMs01555897

Type: Neutral
Formula: C₂₂H₂₀O₅

SMILES:

O(C)c1cc2c(cc1C(OC(C(=O)c1ccc(OC)cc1)C)=O)cccc2

InChI:

InChI=1/C22H20O5/c1-14(21(23)15-8-10-18(25-2)11-9-15)27-22(24)19-12-16-6-4-5-7-17(16)13-20(19)26-3/h4-14H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.417 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -6.17171	SlogP: 4.2852	Reactive groups: 0

Topological Properties
Globularity: 0.0350006	Sterimol/B1: 2.03827	Sterimol/B2: 5.13663	Sterimol/B3: 5.27881
Sterimol/B4: 6.0795	Sterimol/L: 20.0661

Surface and Volume Properties
Accessible surface: 651.321	Positive charged surface: 410.037	Negative charged surface: 230.927	Volume: 349.875
Hydrophobic surface: 559.245	Hydrophilic surface: 92.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.