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MMsINC code: MMs00457467

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O1CCOc2c1cc(NC(=O)NC(Cc1ccccc1)C(O)=O)cc2

InChI:

InChI=1/C18H18N2O5/c21-17(22)14(10-12-4-2-1-3-5-12)20-18(23)19-13-6-7-15-16(11-13)25-9-8-24-15/h1-7,11,14H,8-10H2,(H,21,22)(H2,19,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.233 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.503	SlogP: 2.27517	Reactive groups: 0

Topological Properties
Globularity: 0.0663528	Sterimol/B1: 2.53723	Sterimol/B2: 3.39459	Sterimol/B3: 3.96336
Sterimol/B4: 9.28518	Sterimol/L: 15.526

Surface and Volume Properties
Accessible surface: 595.623	Positive charged surface: 378.487	Negative charged surface: 217.136	Volume: 312.25
Hydrophobic surface: 444.574	Hydrophilic surface: 151.049

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00457468
AURORAFEINCHEMIE-ZINC03863594