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IBS-ZINC02104107

MMsINC code: MMs01785791

Type: Ionized
Formula: C₁₉H₁₄NO₆-

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)CC(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H15NO6/c21-13-6-7-14-12(9-17(23)26-15(14)10-13)8-16(22)20-18(19(24)25)11-4-2-1-3-5-11/h1-7,9-10,18,21H,8H2,(H,20,22)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0516 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.322 g/mol	logS: -4.49732	SlogP: 0.7876	Reactive groups: 0

Topological Properties
Globularity: 0.0778134	Sterimol/B1: 2.6484	Sterimol/B2: 3.40347	Sterimol/B3: 3.75578
Sterimol/B4: 7.86843	Sterimol/L: 14.0078

Surface and Volume Properties
Accessible surface: 581.586	Positive charged surface: 296.734	Negative charged surface: 284.853	Volume: 315.25
Hydrophobic surface: 355.786	Hydrophilic surface: 225.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01785790
IBS-ZINC02104107