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MMsINC code: MMs03172075

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C15H20N2O5/c1-10(2)13(14(19)20)17-12(18)8-16-15(21)22-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6392 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.50699	SlogP: 1.4046	Reactive groups: 0

Topological Properties
Globularity: 0.0509339	Sterimol/B1: 2.28986	Sterimol/B2: 3.53101	Sterimol/B3: 4.7891
Sterimol/B4: 4.97128	Sterimol/L: 18.4284

Surface and Volume Properties
Accessible surface: 577.417	Positive charged surface: 366.021	Negative charged surface: 211.395	Volume: 289.875
Hydrophobic surface: 353.919	Hydrophilic surface: 223.498

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

MMs03172076
PUBCHEM-ZINC04794523