MMsINC Database Search


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MMsINC code: MMs00493033

Type: Ionized
Formula: C₁₆H₁₂NO₅-

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H13NO5/c1-10(18)22-12-6-4-5-11(9-12)15(19)17-14-8-3-2-7-13(14)16(20)21/h2-9H,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4933 kcal/mol

Physical Properties
Molecular Weight: 298.274 g/mol	logS: -3.93824	SlogP: 1.2277	Reactive groups: 0

Topological Properties
Globularity: 0.0138675	Sterimol/B1: 2.29693	Sterimol/B2: 3.34682	Sterimol/B3: 3.47377
Sterimol/B4: 6.24351	Sterimol/L: 16.5705

Surface and Volume Properties
Accessible surface: 524.689	Positive charged surface: 262.062	Negative charged surface: 262.627	Volume: 267
Hydrophobic surface: 373.628	Hydrophilic surface: 151.061

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:

MMs00493032
CHEMBLOCK-ZINC00064175