MMsINC Database Search


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MMsINC code: MMs00121353

Type: Ionized
Formula: C₁₆H₁₂NO₅-

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1C(=O)[O-])C

InChI:

InChI=1/C16H13NO5/c1-22-16(21)12-8-4-5-9-13(12)17-14(18)10-6-2-3-7-11(10)15(19)20/h2-9H,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)=56.6053 kcal/mol

Physical Properties
Molecular Weight: 298.274 g/mol	logS: -3.96645	SlogP: 1.089	Reactive groups: 0

Topological Properties
Globularity: 0.0416327	Sterimol/B1: 2.07911	Sterimol/B2: 3.5421	Sterimol/B3: 3.76365
Sterimol/B4: 8.69637	Sterimol/L: 14.2517

Surface and Volume Properties
Accessible surface: 502.691	Positive charged surface: 274.396	Negative charged surface: 228.295	Volume: 269.5
Hydrophobic surface: 385.887	Hydrophilic surface: 116.804

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:

MMs00121352
ASINEX-ZINC00342735