MMsINC Database Search


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MMsINC code: MMs02890546

Type: Ionized
Formula: C₁₆H₈NO₇-

SMILES:

O1c2cc(c3c(c4cc(O)ccc4cc3[N+](=O)[O-])c2OC1)C(=O)[O-]

InChI:

InChI=1/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0148 kcal/mol

Physical Properties
Molecular Weight: 326.24 g/mol	logS: -5.75387	SlogP: 1.699	Reactive groups: 0

Topological Properties
Globularity: 0.0275143	Sterimol/B1: 3.16144	Sterimol/B2: 3.26666	Sterimol/B3: 4.12509
Sterimol/B4: 7.86846	Sterimol/L: 13.1459

Surface and Volume Properties
Accessible surface: 472.98	Positive charged surface: 210.479	Negative charged surface: 242.834	Volume: 259.25
Hydrophobic surface: 249.722	Hydrophilic surface: 223.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02890545
PUBCHEM-ZINC02506675