MMsINC Database Search


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MMsINC code: MMs00676803

Type: Ionized
Formula: C₂₀H₁₆NO₄-

SMILES:

O(CC(=O)Nc1c(cccc1C)C(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO4/c1-13-5-4-8-17(20(23)24)19(13)21-18(22)12-25-16-10-9-14-6-2-3-7-15(14)11-16/h2-11H,12H2,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9983 kcal/mol

Physical Properties
Molecular Weight: 334.351 g/mol	logS: -5.69989	SlogP: 2.52922	Reactive groups: 0

Topological Properties
Globularity: 0.00482399	Sterimol/B1: 2.23291	Sterimol/B2: 2.25193	Sterimol/B3: 2.68761
Sterimol/B4: 7.99873	Sterimol/L: 19.1324

Surface and Volume Properties
Accessible surface: 590.783	Positive charged surface: 308.886	Negative charged surface: 270.748	Volume: 316.625
Hydrophobic surface: 480.94	Hydrophilic surface: 109.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00676802
CHEMBRIDGE-ZINC01163473