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MMsINC code: MMs00569351

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)Nc1ccccc1)CC(O)=O

InChI:

InChI=1/C18H20N2O5/c1-24-15-9-8-12(10-16(15)25-2)14(11-17(21)22)20-18(23)19-13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(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)=65.2852 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.17461	SlogP: 3.1368	Reactive groups: 0

Topological Properties
Globularity: 0.122774	Sterimol/B1: 2.19039	Sterimol/B2: 3.93343	Sterimol/B3: 5.30811
Sterimol/B4: 7.94391	Sterimol/L: 17.3258

Surface and Volume Properties
Accessible surface: 609.524	Positive charged surface: 424.116	Negative charged surface: 185.408	Volume: 321.625
Hydrophobic surface: 462.735	Hydrophilic surface: 146.789

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

MMs00569352
CHEMBLOCK-ZINC04689400