MMsINC Database Search


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MMsINC code: MMs01076472

Type: Ionized
Formula: C₂₁H₁₁N₂O₇-

SMILES:

O(c1cc([N+](=O)[O-])ccc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1)C(
=O)[O-]

InChI:

InChI=1/C21H12N2O7/c24-19-17-8-7-16(30-15-6-2-5-14(10-15)23(28)29)11-18(17)20(25)22(19)13-4-1-3-12(9-13)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)=102.761 kcal/mol

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

Topological Properties
Globularity: 0.0417513	Sterimol/B1: 2.53699	Sterimol/B2: 3.2362	Sterimol/B3: 4.84352
Sterimol/B4: 7.59556	Sterimol/L: 20.2954

Surface and Volume Properties
Accessible surface: 621.149	Positive charged surface: 256.748	Negative charged surface: 364.401	Volume: 339
Hydrophobic surface: 377.752	Hydrophilic surface: 243.397

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:

MMs01076471
CHEMSTAR-ZINC00754580