MMsINC Database Search


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MMsINC code: MMs02142514

Type: Ionized
Formula: C₁₈H₁₂NO₅-

SMILES:

O1c2c(ccc(NC(=O)c3ccccc3C(=O)[O-])c2)C(=CC1=O)C

InChI:

InChI=1/C18H13NO5/c1-10-8-16(20)24-15-9-11(6-7-12(10)15)19-17(21)13-4-2-3-5-14(13)18(22)23/h2-9H,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0239 kcal/mol

Physical Properties
Molecular Weight: 322.296 g/mol	logS: -5.30124	SlogP: 1.6247	Reactive groups: 0

Topological Properties
Globularity: 0.00813605	Sterimol/B1: 2.42838	Sterimol/B2: 3.12368	Sterimol/B3: 3.48629
Sterimol/B4: 6.51886	Sterimol/L: 16.8387

Surface and Volume Properties
Accessible surface: 534.835	Positive charged surface: 262.465	Negative charged surface: 272.37	Volume: 288.5
Hydrophobic surface: 366.36	Hydrophilic surface: 168.475

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:

MMs02142513
MAYBRIDGE-ZINC00153909