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MMsINC code: MMs02880935

Type: Ionized
Formula: C₁₂H₁₁NO₆-2

SMILES:

Oc1ccccc1C(=O)NC(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H13NO6/c14-9-4-2-1-3-7(9)11(17)13-8(12(18)19)5-6-10(15)16/h1-4,8,14H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/p-2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8131 kcal/mol

Physical Properties
Molecular Weight: 265.221 g/mol	logS: -1.76533	SlogP: -2.2294	Reactive groups: 0

Topological Properties
Globularity: 0.105285	Sterimol/B1: 2.63132	Sterimol/B2: 3.53722	Sterimol/B3: 4.27448
Sterimol/B4: 6.81002	Sterimol/L: 13.5017

Surface and Volume Properties
Accessible surface: 471.127	Positive charged surface: 212.397	Negative charged surface: 258.731	Volume: 227.375
Hydrophobic surface: 225.199	Hydrophilic surface: 245.928

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

MMs02880934
PUBCHEM-ZINC02173017