MMsINC Database Search


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MMsINC code: MMs02878541

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C10H11NO4/c1-7(6-10(12)13)8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.792 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -2.86357	SlogP: 0.8383	Reactive groups: 0

Topological Properties
Globularity: 0.138749	Sterimol/B1: 2.39239	Sterimol/B2: 3.23967	Sterimol/B3: 4.23014
Sterimol/B4: 5.31352	Sterimol/L: 12.7996

Surface and Volume Properties
Accessible surface: 399.126	Positive charged surface: 175.432	Negative charged surface: 223.694	Volume: 186
Hydrophobic surface: 210.77	Hydrophilic surface: 188.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02878540
PUBCHEM-ZINC02164962