MMsINC Database Search


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MMsINC code: MMs00051916

Type: Ionized
Formula: C₁₂H₁₂NO₆-

SMILES:

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

InChI:

InChI=1/C12H13NO6/c1-18-6-7-19-11-4-2-9(3-5-12(14)15)8-10(11)13(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)/p-1/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5981 kcal/mol

Physical Properties
Molecular Weight: 266.229 g/mol	logS: -3.1038	SlogP: 0.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0247586	Sterimol/B1: 2.44793	Sterimol/B2: 3.62397	Sterimol/B3: 3.91456
Sterimol/B4: 5.08289	Sterimol/L: 16.7238

Surface and Volume Properties
Accessible surface: 504.122	Positive charged surface: 274.714	Negative charged surface: 229.409	Volume: 234
Hydrophobic surface: 301.679	Hydrophilic surface: 202.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00051915
APOLLO-ZINC02383440