MMsINC Database Search


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MMsINC code: MMs00732100

Type: Ionized
Formula: C₂₀H₁₆NO₄-

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO4/c22-19(21-17-8-5-14(6-9-17)11-20(23)24)13-25-18-10-7-15-3-1-2-4-16(15)12-18/h1-10,12H,11,13H2,(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)=81.1912 kcal/mol

Physical Properties
Molecular Weight: 334.351 g/mol	logS: -5.60089	SlogP: 2.14967	Reactive groups: 0

Topological Properties
Globularity: 0.00959673	Sterimol/B1: 2.70441	Sterimol/B2: 3.38382	Sterimol/B3: 4.13827
Sterimol/B4: 4.25553	Sterimol/L: 20.5909

Surface and Volume Properties
Accessible surface: 610.374	Positive charged surface: 309.883	Negative charged surface: 289.676	Volume: 317.5
Hydrophobic surface: 467.116	Hydrophilic surface: 143.258

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:

MMs00732099
CHEMBRIDGE-ZINC02876645