MMsINC Database Search


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MMsINC code: MMs02371573

Type: Ionized
Formula: C₁₂H₁₂NO₆-

SMILES:

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

InChI:

InChI=1/C12H13NO6/c1-2-3-10(11(14)15)19-12(16)8-4-6-9(7-5-8)13(17)18/h4-7,10H,2-3H2,1H3,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7045 kcal/mol

Physical Properties
Molecular Weight: 266.229 g/mol	logS: -3.85733	SlogP: 0.6702	Reactive groups: 0

Topological Properties
Globularity: 0.121664	Sterimol/B1: 2.2148	Sterimol/B2: 3.35966	Sterimol/B3: 4.60811
Sterimol/B4: 7.30619	Sterimol/L: 14.7917

Surface and Volume Properties
Accessible surface: 479.695	Positive charged surface: 220.271	Negative charged surface: 259.424	Volume: 233.5
Hydrophobic surface: 263.494	Hydrophilic surface: 216.201

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

MMs02371572
NCID-ZINC01850045