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MMsINC code: MMs01987137

Type: Neutral
Formula: C₁₅H₁₇NO₆

SMILES:

O(C(=O)C(C(OCC)=O)=CNc1ccc(cc1)C(O)=O)CC

InChI:

InChI=1/C15H17NO6/c1-3-21-14(19)12(15(20)22-4-2)9-16-11-7-5-10(6-8-11)13(17)18/h5-9,16H,3-4H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3087 kcal/mol

Physical Properties
Molecular Weight: 307.302 g/mol	logS: -2.90366	SlogP: 1.8068	Reactive groups: 0

Topological Properties
Globularity: 0.00956342	Sterimol/B1: 2.50889	Sterimol/B2: 2.53673	Sterimol/B3: 2.54934
Sterimol/B4: 7.22797	Sterimol/L: 17.2026

Surface and Volume Properties
Accessible surface: 568.293	Positive charged surface: 355.505	Negative charged surface: 212.787	Volume: 281.5
Hydrophobic surface: 357.615	Hydrophilic surface: 210.678

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01987138
IFLAB-ZINC01807583