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MMsINC code: MMs00022321

Type: Ionized
Formula: C₁₂H₁₁NO₆-2

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7411 kcal/mol

Physical Properties
Molecular Weight: 265.221 g/mol	logS: -2.00233	SlogP: -1.5623	Reactive groups: 0

Topological Properties
Globularity: 0.0908935	Sterimol/B1: 3.56047	Sterimol/B2: 3.99541	Sterimol/B3: 4.08265
Sterimol/B4: 4.85584	Sterimol/L: 14.1775

Surface and Volume Properties
Accessible surface: 488.998	Positive charged surface: 233.665	Negative charged surface: 255.333	Volume: 229.5
Hydrophobic surface: 271.12	Hydrophilic surface: 217.878

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

MMs00022320
ALFAAESAR-ZINC02004353