MMsINC Database Search


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MMsINC code: MMs01344461

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C17H17NO6/c1-22-13-7-8-14(15(9-13)23-2)18-16(20)10-24-17(21)11-3-5-12(19)6-4-11/h3-9,19H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.874 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.50185	SlogP: 2.2049	Reactive groups: 0

Topological Properties
Globularity: 0.0128881	Sterimol/B1: 1.969	Sterimol/B2: 2.82142	Sterimol/B3: 3.1244
Sterimol/B4: 8.75581	Sterimol/L: 18.1826

Surface and Volume Properties
Accessible surface: 599.257	Positive charged surface: 416.47	Negative charged surface: 182.787	Volume: 303.875
Hydrophobic surface: 450.888	Hydrophilic surface: 148.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.