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MMsINC code: MMs00449187

Type: Neutral
Formula: C₁₃H₁₅NO₇

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)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0075 kcal/mol

Physical Properties
Molecular Weight: 297.263 g/mol	logS: -1.61609	SlogP: 0.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0901844	Sterimol/B1: 3.33057	Sterimol/B2: 4.76758	Sterimol/B3: 5.27895
Sterimol/B4: 5.30064	Sterimol/L: 14.7955

Surface and Volume Properties
Accessible surface: 544.204	Positive charged surface: 318.73	Negative charged surface: 225.474	Volume: 258.75
Hydrophobic surface: 297.57	Hydrophilic surface: 246.634

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00449188
AURORAFEINCHEMIE-ZINC01874616