MMsINC Database Search


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MMsINC code: MMs03193358

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C17H15NO6/c1-2-24-14-6-4-3-5-13(14)15(19)18-12-8-10(16(20)21)7-11(9-12)17(22)23/h3-9H,2H2,1H3,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9498 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -3.67126	SlogP: 2.734	Reactive groups: 0

Topological Properties
Globularity: 0.0419607	Sterimol/B1: 2.29506	Sterimol/B2: 2.41434	Sterimol/B3: 4.11695
Sterimol/B4: 8.69177	Sterimol/L: 15.4245

Surface and Volume Properties
Accessible surface: 574.598	Positive charged surface: 344.247	Negative charged surface: 230.35	Volume: 290.875
Hydrophobic surface: 325.909	Hydrophilic surface: 248.689

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03193359
PUBCHEM-ZINC05049186