MMsINC Database Search


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MMsINC code: MMs02686720

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

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

InChI:

InChI=1/C16H15NO4/c1-11-4-2-3-5-14(11)16(20)17-12-6-8-13(9-7-12)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)=75.1293 kcal/mol

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

Topological Properties
Globularity: 0.0367247	Sterimol/B1: 2.12573	Sterimol/B2: 2.27929	Sterimol/B3: 3.71096
Sterimol/B4: 6.58142	Sterimol/L: 17.6186

Surface and Volume Properties
Accessible surface: 531.02	Positive charged surface: 278.337	Negative charged surface: 252.683	Volume: 269.125
Hydrophobic surface: 395.154	Hydrophilic surface: 135.866

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:

MMs02686719
PUBCHEM-ZINC00453274