MMsINC Database Search


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MMsINC code: MMs01898892

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C16H15NO6/c1-22-11-5-9(6-12(8-11)23-2)15(19)17-14-4-3-10(18)7-13(14)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3957 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -3.06308	SlogP: 2.3599	Reactive groups: 0

Topological Properties
Globularity: 0.0183331	Sterimol/B1: 2.22414	Sterimol/B2: 2.35934	Sterimol/B3: 3.25561
Sterimol/B4: 7.15201	Sterimol/L: 16.1897

Surface and Volume Properties
Accessible surface: 540.449	Positive charged surface: 370.09	Negative charged surface: 170.359	Volume: 280
Hydrophobic surface: 357.268	Hydrophilic surface: 183.181

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01898893
IBS-ZINC04822874