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MMsINC code: MMs00713557

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CCNC(=O)c1ccccc1-c1ccccc1C(O)=O)C

InChI:

InChI=1/C17H17NO4/c1-22-11-10-18-16(19)14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7964 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.06943	SlogP: 2.428	Reactive groups: 0

Topological Properties
Globularity: 0.136027	Sterimol/B1: 4.06883	Sterimol/B2: 4.4212	Sterimol/B3: 4.56785
Sterimol/B4: 6.26841	Sterimol/L: 14.1274

Surface and Volume Properties
Accessible surface: 540.235	Positive charged surface: 371.587	Negative charged surface: 167.51	Volume: 285.25
Hydrophobic surface: 449.534	Hydrophilic surface: 90.701

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

MMs00713558
CHEMBRIDGE-ZINC02700793