MMsINC Database Search


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MMsINC code: MMs00157640

Type: Ionized
Formula: C₂₁H₁₁N₂O₇-

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)C(=O)N(C2=O)c1ccc(cc1)C(
=O)[O-]

InChI:

InChI=1/C21H12N2O7/c24-19-17-10-9-16(30-15-7-5-14(6-8-15)23(28)29)11-18(17)20(25)22(19)13-3-1-12(2-4-13)21(26)27/h1-11H,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.514 kcal/mol

Physical Properties
Molecular Weight: 403.326 g/mol	logS: -6.56138	SlogP: 2.5512	Reactive groups: 0

Topological Properties
Globularity: 0.0420031	Sterimol/B1: 3.07708	Sterimol/B2: 4.06496	Sterimol/B3: 4.28708
Sterimol/B4: 5.09344	Sterimol/L: 21.3136

Surface and Volume Properties
Accessible surface: 621.921	Positive charged surface: 259.732	Negative charged surface: 362.189	Volume: 340.5
Hydrophobic surface: 381.479	Hydrophilic surface: 240.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00157639
ASINEX-ZINC00763014