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MMsINC code: MMs00482384

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(Cc1ccccc1)C(=O)NC(CCC(OC)=O)C(O)=O

InChI:

InChI=1/C14H17NO6/c1-20-12(16)8-7-11(13(17)18)15-14(19)21-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7884 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -2.09553	SlogP: 1.5856	Reactive groups: 1

Topological Properties
Globularity: 0.0479035	Sterimol/B1: 2.47876	Sterimol/B2: 3.0844	Sterimol/B3: 3.70077
Sterimol/B4: 9.16663	Sterimol/L: 16.5308

Surface and Volume Properties
Accessible surface: 570.551	Positive charged surface: 368.18	Negative charged surface: 202.371	Volume: 270.375
Hydrophobic surface: 383.05	Hydrophilic surface: 187.501

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00482385
BACHEM-ZINC01583328