MMsINC Database Search


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MMsINC code: MMs02547203

Type: Ionized
Formula: C₁₁H₁₀NO₆-

SMILES:

O(CCCC(=O)[O-])c1cc(C=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C11H11NO6/c13-7-8-6-9(3-4-10(8)12(16)17)18-5-1-2-11(14)15/h3-4,6-7H,1-2,5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2974 kcal/mol

Physical Properties
Molecular Weight: 252.202 g/mol	logS: -2.57158	SlogP: 0.3162	Reactive groups: 1

Topological Properties
Globularity: 0.0174622	Sterimol/B1: 2.64049	Sterimol/B2: 2.78466	Sterimol/B3: 2.93399
Sterimol/B4: 5.94846	Sterimol/L: 15.5986

Surface and Volume Properties
Accessible surface: 455.608	Positive charged surface: 221.761	Negative charged surface: 233.847	Volume: 215.5
Hydrophobic surface: 216.927	Hydrophilic surface: 238.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02547202
OAKWOOD-ZINC02585707