MMsINC Database Search


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MMsINC code: MMs02333771

Type: Neutral
Formula: C₁₀H₇NO₇

SMILES:

O1c2c(cccc2[N+](=O)[O-])C(O)C(C(O)=O)C1=O

InChI:

InChI=1/C10H7NO7/c12-7-4-2-1-3-5(11(16)17)8(4)18-10(15)6(7)9(13)14/h1-3,6-7,12H,(H,13,14)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5734 kcal/mol

Physical Properties
Molecular Weight: 253.166 g/mol	logS: -2.60519	SlogP: 0.3435	Reactive groups: 0

Topological Properties
Globularity: 0.183927	Sterimol/B1: 2.74118	Sterimol/B2: 3.35377	Sterimol/B3: 3.98835
Sterimol/B4: 6.47489	Sterimol/L: 10.3467

Surface and Volume Properties
Accessible surface: 395.633	Positive charged surface: 179.83	Negative charged surface: 215.802	Volume: 190.625
Hydrophobic surface: 152.388	Hydrophilic surface: 243.245

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs02333772
NCID-ZINC01705137