MMsINC Database Search


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MMsINC code: MMs02255386

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8344 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -3.18342	SlogP: 0.8383	Reactive groups: 0

Topological Properties
Globularity: 0.120375	Sterimol/B1: 2.452	Sterimol/B2: 3.74971	Sterimol/B3: 3.75748
Sterimol/B4: 5.28251	Sterimol/L: 12.4421

Surface and Volume Properties
Accessible surface: 394.972	Positive charged surface: 175.967	Negative charged surface: 219.005	Volume: 187.125
Hydrophobic surface: 219	Hydrophilic surface: 175.972

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:

MMs02255385
NCID-ZINC01602548