MMsINC Database Search


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MMsINC code: MMs03916371

Type: Neutral
Formula: C₁₀H₁₀N₂O₆

SMILES:

OC(=O)C(C(N)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H10N2O6/c11-8(10(15)16)7(9(13)14)5-1-3-6(4-2-5)12(17)18/h1-4,7-8H,11H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.59 kcal/mol

Physical Properties
Molecular Weight: 254.198 g/mol	logS: -1.76774	SlogP: 0.1749	Reactive groups: 0

Topological Properties
Globularity: 0.123957	Sterimol/B1: 2.42871	Sterimol/B2: 3.11246	Sterimol/B3: 3.91801
Sterimol/B4: 4.84872	Sterimol/L: 13.1027

Surface and Volume Properties
Accessible surface: 419.462	Positive charged surface: 202.5	Negative charged surface: 216.962	Volume: 203.125
Hydrophobic surface: 140.86	Hydrophilic surface: 278.602

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03916372
SIAL-ZINC04517598