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MMsINC code: MMs00449188

Type: Ionized
Formula: C₁₃H₁₃NO₇-2

SMILES:

O(CC(ONC(CCC(=O)[O-])C(=O)[O-])=O)c1ccccc1

InChI:

InChI=1/C13H15NO7/c15-11(16)7-6-10(13(18)19)14-21-12(17)8-20-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,15,16)(H,18,19)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6135 kcal/mol

Physical Properties
Molecular Weight: 295.247 g/mol	logS: -2.13699	SlogP: -2.2382	Reactive groups: 0

Topological Properties
Globularity: 0.098997	Sterimol/B1: 3.40014	Sterimol/B2: 4.74296	Sterimol/B3: 5.34805
Sterimol/B4: 5.47725	Sterimol/L: 14.4062

Surface and Volume Properties
Accessible surface: 528.043	Positive charged surface: 258.3	Negative charged surface: 269.743	Volume: 255.625
Hydrophobic surface: 287.086	Hydrophilic surface: 240.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00449187
AURORAFEINCHEMIE-ZINC01874616