MMsINC Database Search


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MMsINC code: MMs00139593

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

O(C)c1ccc(cc1)-c1n(-c2ccccc2O)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C20H19NO4/c1-25-16-10-6-14(7-11-16)17-12-8-15(9-13-20(23)24)21(17)18-4-2-3-5-19(18)22/h2-8,10-12,22H,9,13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3016 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -3.95574	SlogP: 2.54097	Reactive groups: 0

Topological Properties
Globularity: 0.10213	Sterimol/B1: 2.58201	Sterimol/B2: 4.79841	Sterimol/B3: 5.46398
Sterimol/B4: 5.85149	Sterimol/L: 17.1446

Surface and Volume Properties
Accessible surface: 582.444	Positive charged surface: 340.885	Negative charged surface: 241.559	Volume: 326.375
Hydrophobic surface: 452.438	Hydrophilic surface: 130.006

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

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Parent related molecule:

MMs00139592
ASINEX-ZINC00559689