MMsINC Database Search


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MMsINC code: MMs03379759

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(C(=O)CN)c1ccccc1-c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C16H15NO4/c17-10-16(20)21-14-4-2-1-3-13(14)12-7-5-11(6-8-12)9-15(18)19/h1-8H,9-10,17H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2269 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -4.1401	SlogP: 0.51007	Reactive groups: 0

Topological Properties
Globularity: 0.11965	Sterimol/B1: 2.50016	Sterimol/B2: 3.39339	Sterimol/B3: 3.90513
Sterimol/B4: 9.21706	Sterimol/L: 13.9046

Surface and Volume Properties
Accessible surface: 517.802	Positive charged surface: 290.598	Negative charged surface: 225.785	Volume: 270.625
Hydrophobic surface: 334.663	Hydrophilic surface: 183.139

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:

MMs03379758
PUBCHEM-ZINC05766738