MMsINC Database Search


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MMsINC code: MMs00835186

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(CC)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C16H15NO4/c1-2-21-12-9-7-11(8-10-12)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.508 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.96231	SlogP: 1.7011	Reactive groups: 0

Topological Properties
Globularity: 0.00984831	Sterimol/B1: 2.47539	Sterimol/B2: 2.95319	Sterimol/B3: 3.95867
Sterimol/B4: 4.89689	Sterimol/L: 17.7463

Surface and Volume Properties
Accessible surface: 520.047	Positive charged surface: 288.844	Negative charged surface: 231.203	Volume: 268.75
Hydrophobic surface: 392.337	Hydrophilic surface: 127.71

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:

MMs00835185
CHEMDIV-ZINC00168161