MMsINC Database Search


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MMsINC code: MMs03950945

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C16H15NO4/c1-11-3-2-4-12(9-11)16(20)17-13-5-7-14(8-6-13)21-10-15(18)19/h2-9H,10H2,1H3,(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8668 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -4.13546	SlogP: 1.37602	Reactive groups: 0

Topological Properties
Globularity: 0.0216629	Sterimol/B1: 2.29363	Sterimol/B2: 2.5674	Sterimol/B3: 3.41005
Sterimol/B4: 5.58498	Sterimol/L: 18.3579

Surface and Volume Properties
Accessible surface: 539.537	Positive charged surface: 283.73	Negative charged surface: 255.807	Volume: 271.125
Hydrophobic surface: 394.773	Hydrophilic surface: 144.764

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:

MMs03950944
VITASM-ZINC00454699