MMsINC Database Search


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MMsINC code: MMs02130231

Type: Ionized
Formula: C₁₀H₁₀NO₇-

SMILES:

O(C)c1c([N+](=O)[O-])c(cc(OC)c1OC)C(=O)[O-]

InChI:

InChI=1/C10H11NO7/c1-16-6-4-5(10(12)13)7(11(14)15)9(18-3)8(6)17-2/h4H,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.188 kcal/mol

Physical Properties
Molecular Weight: 256.19 g/mol	logS: -2.5561	SlogP: -0.0159	Reactive groups: 0

Topological Properties
Globularity: 0.160648	Sterimol/B1: 2.79961	Sterimol/B2: 3.93077	Sterimol/B3: 5.20215
Sterimol/B4: 6.05132	Sterimol/L: 11.1832

Surface and Volume Properties
Accessible surface: 428.971	Positive charged surface: 270.676	Negative charged surface: 158.294	Volume: 211.75
Hydrophobic surface: 266.614	Hydrophilic surface: 162.357

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

search links for this molecule:

Parent related molecule:

MMs02130230
MAYBRIDGE-ZINC00090714