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MMsINC code: MMs02268669

Type: Ionized
Formula: C₁₉H₁₂O₆-2

SMILES:

O1c2c(cc(C)c(C)c2C(=O)[O-])C(=O)C=C1c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H14O6/c1-9-7-13-14(20)8-15(11-3-5-12(6-4-11)18(21)22)25-17(13)16(10(9)2)19(23)24/h3-8H,1-2H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5601 kcal/mol

Physical Properties
Molecular Weight: 336.299 g/mol	logS: -5.95603	SlogP: 0.64664	Reactive groups: 1

Topological Properties
Globularity: 0.0340859	Sterimol/B1: 2.73364	Sterimol/B2: 3.65752	Sterimol/B3: 4.38744
Sterimol/B4: 5.84494	Sterimol/L: 16.6499

Surface and Volume Properties
Accessible surface: 550.53	Positive charged surface: 242.761	Negative charged surface: 307.769	Volume: 295.875
Hydrophobic surface: 341.467	Hydrophilic surface: 209.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02268668
NCID-ZINC01620490