MMsINC Database Search


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MMsINC code: MMs02322194

Type: Ionized
Formula: C₁₄H₇NO₇-2

SMILES:

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

InChI:

InChI=1/C14H9NO7/c16-13(17)8-2-1-3-9(6-8)22-10-4-5-11(14(18)19)12(7-10)15(20)21/h1-7H,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1191 kcal/mol

Physical Properties
Molecular Weight: 301.21 g/mol	logS: -4.41752	SlogP: 0.1141	Reactive groups: 0

Topological Properties
Globularity: 0.145558	Sterimol/B1: 3.15439	Sterimol/B2: 3.84457	Sterimol/B3: 4.29513
Sterimol/B4: 6.0961	Sterimol/L: 13.4122

Surface and Volume Properties
Accessible surface: 483.952	Positive charged surface: 169.197	Negative charged surface: 314.755	Volume: 245.375
Hydrophobic surface: 239.404	Hydrophilic surface: 244.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02322193
NCID-ZINC01689776