MMsINC Database Search


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MMsINC code: MMs01456394

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)Nc1ccc(OC)cc1OC)=O

InChI:

InChI=1/C19H19NO7/c1-23-13-4-5-14(16(10-13)24-2)20-18(21)11-27-19(22)12-3-6-15-17(9-12)26-8-7-25-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.961 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -4.1134	SlogP: 2.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0130169	Sterimol/B1: 1.97494	Sterimol/B2: 2.80143	Sterimol/B3: 3.29906
Sterimol/B4: 8.74646	Sterimol/L: 20.0878

Surface and Volume Properties
Accessible surface: 649.439	Positive charged surface: 483.212	Negative charged surface: 166.227	Volume: 335
Hydrophobic surface: 530.899	Hydrophilic surface: 118.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.