MMsINC Database Search


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MMsINC code: MMs02522889

Type: Ionized
Formula: C₂₁H₁₂NO₆-

SMILES:

o1cccc1CN1C(=O)c2c(ccc(c2)C(=O)c2ccc(cc2)C(=O)[O-])C1=O

InChI:

InChI=1/C21H13NO6/c23-18(12-3-5-13(6-4-12)21(26)27)14-7-8-16-17(10-14)20(25)22(19(16)24)11-15-2-1-9-28-15/h1-10H,11H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1895 kcal/mol

Physical Properties
Molecular Weight: 374.328 g/mol	logS: -5.75686	SlogP: 1.9367	Reactive groups: 0

Topological Properties
Globularity: 0.07798	Sterimol/B1: 2.42803	Sterimol/B2: 2.87779	Sterimol/B3: 5.36071
Sterimol/B4: 6.58009	Sterimol/L: 18.7085

Surface and Volume Properties
Accessible surface: 601.784	Positive charged surface: 273.328	Negative charged surface: 328.457	Volume: 328.875
Hydrophobic surface: 390.602	Hydrophilic surface: 211.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02522888
NIH-ZINC01109269