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MMsINC code: MMs02692319

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)NC(C(C)C)C(O)=O)CC

InChI:

InChI=1/C15H20N2O5/c1-4-22-14(20)10-7-5-6-8-11(10)16-15(21)17-12(9(2)3)13(18)19/h5-9,12H,4H2,1-3H3,(H,18,19)(H2,16,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3284 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.86372	SlogP: 2.094	Reactive groups: 0

Topological Properties
Globularity: 0.0404073	Sterimol/B1: 2.55414	Sterimol/B2: 3.42898	Sterimol/B3: 3.43138
Sterimol/B4: 8.75802	Sterimol/L: 15.514

Surface and Volume Properties
Accessible surface: 571.559	Positive charged surface: 376.048	Negative charged surface: 195.511	Volume: 287.5
Hydrophobic surface: 367.73	Hydrophilic surface: 203.829

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

MMs02692320
PUBCHEM-ZINC00490483