MMsINC Database Search


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MMsINC code: MMs01735319

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C(=O)C)c1ccc(cc1OC)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H15NO6/c1-10(19)24-14-8-7-11(9-15(14)23-2)16(20)18-13-6-4-3-5-12(13)17(21)22/h3-9H,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9364 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -3.72817	SlogP: 2.571	Reactive groups: 0

Topological Properties
Globularity: 0.0194951	Sterimol/B1: 2.99043	Sterimol/B2: 3.02277	Sterimol/B3: 3.70788
Sterimol/B4: 6.93417	Sterimol/L: 17.0791

Surface and Volume Properties
Accessible surface: 573.696	Positive charged surface: 349.638	Negative charged surface: 224.058	Volume: 294.125
Hydrophobic surface: 412.15	Hydrophilic surface: 161.546

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01735320
IBS-ZINC00367703