MMsINC Database Search


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MMsINC code: MMs01565046

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)Nc1cc2OCCOc2cc1)=O

InChI:

InChI=1/C19H17NO7/c21-18(20-13-2-4-15-17(10-13)26-8-6-24-15)11-27-19(22)12-1-3-14-16(9-12)25-7-5-23-14/h1-4,9-10H,5-8,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.383 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -4.26224	SlogP: 2.0245	Reactive groups: 0

Topological Properties
Globularity: 0.0161092	Sterimol/B1: 3.05978	Sterimol/B2: 3.32627	Sterimol/B3: 3.57412
Sterimol/B4: 5.17384	Sterimol/L: 21.2814

Surface and Volume Properties
Accessible surface: 624.844	Positive charged surface: 443.753	Negative charged surface: 181.09	Volume: 325
Hydrophobic surface: 501.969	Hydrophilic surface: 122.875

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.