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MMsINC code: MMs02284145

Type: Ionized
Formula: C₂₀H₁₆NO₆-

SMILES:

O(C)c1c2c(cc(cc2)C(=O)Nc2cc(C(=O)[O-])c(O)cc2)ccc1OC

InChI:

InChI=1/C20H17NO6/c1-26-17-8-4-11-9-12(3-6-14(11)18(17)27-2)19(23)21-13-5-7-16(22)15(10-13)20(24)25/h3-10,22H,1-2H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2733 kcal/mol

Physical Properties
Molecular Weight: 366.349 g/mol	logS: -5.20141	SlogP: 2.1784	Reactive groups: 0

Topological Properties
Globularity: 0.0277472	Sterimol/B1: 2.4931	Sterimol/B2: 3.39616	Sterimol/B3: 4.20358
Sterimol/B4: 5.90983	Sterimol/L: 19.6081

Surface and Volume Properties
Accessible surface: 605.51	Positive charged surface: 358.152	Negative charged surface: 238.601	Volume: 330.25
Hydrophobic surface: 438.307	Hydrophilic surface: 167.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02284144
NCID-ZINC01642266