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CHEMDIV-ZINC00376877

MMsINC code: MMs00849745

Type: Ionized
Formula: C₁₈H₁₄NO₆-

SMILES:

O1C(C(CC1=O)C(=O)Nc1cc(O)c(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H15NO6/c20-14-8-11(6-7-12(14)18(23)24)19-17(22)13-9-15(21)25-16(13)10-4-2-1-3-5-10/h1-8,13,16,20H,9H2,(H,19,22)(H,23,24)/p-1/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.093 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.311 g/mol	logS: -3.41818	SlogP: 1.0941	Reactive groups: 0

Topological Properties
Globularity: 0.0802936	Sterimol/B1: 2.74177	Sterimol/B2: 2.77838	Sterimol/B3: 4.32814
Sterimol/B4: 8.47511	Sterimol/L: 16.2726

Surface and Volume Properties
Accessible surface: 561.674	Positive charged surface: 274.935	Negative charged surface: 286.739	Volume: 300
Hydrophobic surface: 353.064	Hydrophilic surface: 208.61

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

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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Parent related molecule:

MMs00849744
CHEMDIV-ZINC00376877