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MMsINC code: MMs01531157

Type: Ionized
Formula: C₁₁H₉NO₆-2

SMILES:

Oc1ccc(NC(=O)CCC(=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C11H11NO6/c13-8-2-1-6(5-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.0263 kcal/mol

Physical Properties
Molecular Weight: 251.194 g/mol	logS: -1.475	SlogP: -1.7757	Reactive groups: 0

Topological Properties
Globularity: 0.00897131	Sterimol/B1: 2.37019	Sterimol/B2: 2.37041	Sterimol/B3: 2.88712
Sterimol/B4: 6.06064	Sterimol/L: 15.629

Surface and Volume Properties
Accessible surface: 436.113	Positive charged surface: 203.398	Negative charged surface: 232.715	Volume: 208.75
Hydrophobic surface: 182.081	Hydrophilic surface: 254.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01531156
ENAMINE-ZINC04075665