MMsINC Database Search


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MMsINC code: MMs02658051

Type: Ionized
Formula: C₁₂H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C12H11NO4/c1-2-4-10(12(14)15)7-9-5-3-6-11(8-9)13(16)17/h2-3,5-8H,1,4H2,(H,14,15)/p-1/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0441 kcal/mol

Physical Properties
Molecular Weight: 232.215 g/mol	logS: -3.92542	SlogP: 1.3042	Reactive groups: 0

Topological Properties
Globularity: 0.0745527	Sterimol/B1: 3.13842	Sterimol/B2: 4.00636	Sterimol/B3: 4.2962
Sterimol/B4: 4.52199	Sterimol/L: 13.7236

Surface and Volume Properties
Accessible surface: 445.736	Positive charged surface: 199.505	Negative charged surface: 246.23	Volume: 214
Hydrophobic surface: 250.161	Hydrophilic surface: 195.575

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

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Parent related molecule:

MMs02658050
PUBCHEM-ZINC00336935