MMsINC Database Search


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MMsINC code: MMs02339363

Type: Ionized
Formula: C₁₀H₇NO₈-2

SMILES:

O(C)c1c(C(=O)[O-])c(C(=O)[O-])c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C10H9NO8/c1-18-5-3-4(11(16)17)6(9(12)13)7(10(14)15)8(5)19-2/h3H,1-2H3,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1167 kcal/mol

Physical Properties
Molecular Weight: 269.165 g/mol	logS: -2.73557	SlogP: -1.661	Reactive groups: 0

Topological Properties
Globularity: 0.0950195	Sterimol/B1: 3.20685	Sterimol/B2: 3.60715	Sterimol/B3: 3.64147
Sterimol/B4: 6.764	Sterimol/L: 11.3271

Surface and Volume Properties
Accessible surface: 427.477	Positive charged surface: 197.415	Negative charged surface: 230.062	Volume: 207.875
Hydrophobic surface: 200.126	Hydrophilic surface: 227.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02339362
NCID-ZINC01712639