MMsINC Database Search


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MMsINC code: MMs01663524

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)COc1ccccc1)cc2

InChI:

InChI=1/C18H17NO6/c20-17(11-25-18(21)12-24-14-4-2-1-3-5-14)19-13-6-7-15-16(10-13)23-9-8-22-15/h1-7,10H,8-9,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.355 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.08946	SlogP: 2.0185	Reactive groups: 1

Topological Properties
Globularity: 0.014332	Sterimol/B1: 3.20939	Sterimol/B2: 3.2764	Sterimol/B3: 3.39707
Sterimol/B4: 4.98763	Sterimol/L: 21.4542

Surface and Volume Properties
Accessible surface: 614.992	Positive charged surface: 403.118	Negative charged surface: 211.874	Volume: 312.625
Hydrophobic surface: 494.37	Hydrophilic surface: 120.622

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.