MMsINC Database Search


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MMsINC code: MMs00626668

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C16H15NO4/c1-11-2-4-12(5-3-11)16(20)17-13-6-8-14(9-7-13)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)=72.9642 kcal/mol

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

Topological Properties
Globularity: 0.0168518	Sterimol/B1: 2.76644	Sterimol/B2: 2.86442	Sterimol/B3: 3.05777
Sterimol/B4: 4.66028	Sterimol/L: 18.8773

Surface and Volume Properties
Accessible surface: 541.46	Positive charged surface: 283.275	Negative charged surface: 258.185	Volume: 270.25
Hydrophobic surface: 397.858	Hydrophilic surface: 143.602

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:

MMs00626667
CHEMBRIDGE-ZINC00470528