MMsINC Database Search


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MMsINC code: MMs02649001

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C10H11NO4/c1-10(2,9(12)13)7-3-5-8(6-4-7)11(14)15/h3-6H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9469 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -2.86997	SlogP: 0.6223	Reactive groups: 0

Topological Properties
Globularity: 0.130236	Sterimol/B1: 2.35278	Sterimol/B2: 3.83461	Sterimol/B3: 4.00158
Sterimol/B4: 5.20348	Sterimol/L: 11.4801

Surface and Volume Properties
Accessible surface: 385.954	Positive charged surface: 166.037	Negative charged surface: 219.917	Volume: 185.375
Hydrophobic surface: 205.053	Hydrophilic surface: 180.901

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

MMs02649000
PUBCHEM-ZINC00276764