MMsINC Database Search


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MMsINC code: MMs02713880

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-2-21-14-10-6-4-8-12(14)15(18)17-13-9-5-3-7-11(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)=53.3934 kcal/mol

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

Topological Properties
Globularity: 0.100847	Sterimol/B1: 2.03804	Sterimol/B2: 3.63529	Sterimol/B3: 4.28179
Sterimol/B4: 8.82965	Sterimol/L: 13.4436

Surface and Volume Properties
Accessible surface: 522.438	Positive charged surface: 291.972	Negative charged surface: 230.466	Volume: 270.375
Hydrophobic surface: 397.378	Hydrophilic surface: 125.06

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:

MMs02713879
PUBCHEM-ZINC00616090