MMsINC Database Search


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MMsINC code: MMs01549807

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)c1ccc(cc1)C(OC)=O)cc2

InChI:

InChI=1/C19H17NO7/c1-24-18(22)12-2-4-13(5-3-12)19(23)27-11-17(21)20-14-6-7-15-16(10-14)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.46 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -4.39437	SlogP: 2.0399	Reactive groups: 0

Topological Properties
Globularity: 0.014382	Sterimol/B1: 2.5699	Sterimol/B2: 3.27864	Sterimol/B3: 3.34581
Sterimol/B4: 7.5677	Sterimol/L: 21.1867

Surface and Volume Properties
Accessible surface: 639.902	Positive charged surface: 438.145	Negative charged surface: 201.757	Volume: 329.125
Hydrophobic surface: 497.534	Hydrophilic surface: 142.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.