MMsINC Database Search


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MMsINC code: MMs02878517

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O=C([O-])CC(C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C10H11NO4/c1-7(5-10(12)13)8-3-2-4-9(6-8)11(14)15/h2-4,6-7H,5H2,1H3,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2838 kcal/mol

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

Topological Properties
Globularity: 0.143048	Sterimol/B1: 2.27193	Sterimol/B2: 4.37151	Sterimol/B3: 4.46761
Sterimol/B4: 4.96697	Sterimol/L: 12.8213

Surface and Volume Properties
Accessible surface: 390.485	Positive charged surface: 171.536	Negative charged surface: 218.949	Volume: 186.25
Hydrophobic surface: 201.97	Hydrophilic surface: 188.515

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:

MMs02878516
PUBCHEM-ZINC02164835