MMsINC Database Search


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MMsINC code: MMs00736946

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1OC)C(=O)CC

InChI:

InChI=1/C19H20O5/c1-4-16(20)15-9-10-17(18(11-15)22-2)24-12-13-5-7-14(8-6-13)19(21)23-3/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6398 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.14931	SlogP: 3.9199	Reactive groups: 0

Topological Properties
Globularity: 0.032785	Sterimol/B1: 2.49242	Sterimol/B2: 3.25085	Sterimol/B3: 4.08629
Sterimol/B4: 7.1376	Sterimol/L: 20.2851

Surface and Volume Properties
Accessible surface: 626.966	Positive charged surface: 434.11	Negative charged surface: 192.856	Volume: 319.375
Hydrophobic surface: 515.773	Hydrophilic surface: 111.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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.