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MMsINC code: MMs01875757

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

o1cccc1C(CCNC(=O)c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C21H19NO4/c23-20(17-9-4-5-10-18(17)21(24)25)22-13-12-16(19-11-6-14-26-19)15-7-2-1-3-8-15/h1-11,14,16H,12-13H2,(H,22,23)(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6285 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.92558	SlogP: 3.9298	Reactive groups: 0

Topological Properties
Globularity: 0.0760309	Sterimol/B1: 2.97411	Sterimol/B2: 3.40923	Sterimol/B3: 4.48061
Sterimol/B4: 8.34346	Sterimol/L: 16.596

Surface and Volume Properties
Accessible surface: 625.685	Positive charged surface: 355.529	Negative charged surface: 270.156	Volume: 336.5
Hydrophobic surface: 507.276	Hydrophilic surface: 118.409

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

MMs01875758
IBS-ZINC04029067