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MMsINC code: MMs01364323

Type: Ionized
Formula: C₁₂H₈NO₆-

SMILES:

O=C1N(CC(OC)=O)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C12H9NO6/c1-19-9(14)5-13-10(15)7-3-2-6(12(17)18)4-8(7)11(13)16/h2-4H,5H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2602 kcal/mol

Physical Properties
Molecular Weight: 262.197 g/mol	logS: -2.57275	SlogP: -1.1809	Reactive groups: 1

Topological Properties
Globularity: 0.0583043	Sterimol/B1: 2.22682	Sterimol/B2: 3.63631	Sterimol/B3: 4.19523
Sterimol/B4: 5.1572	Sterimol/L: 15.1838

Surface and Volume Properties
Accessible surface: 447.711	Positive charged surface: 238.806	Negative charged surface: 208.904	Volume: 217.75
Hydrophobic surface: 232.58	Hydrophilic surface: 215.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01364322
ENAMINE-ZINC03311695