MMsINC Database Search


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MMsINC code: MMs02067118

Type: Neutral
Formula: C₁₅H₂₂N₂O₆

SMILES:

O(C)c1ccc(NC(=O)CC(NCCOCCO)C(O)=O)cc1

InChI:

InChI=1/C15H22N2O6/c1-22-12-4-2-11(3-5-12)17-14(19)10-13(15(20)21)16-6-8-23-9-7-18/h2-5,13,16,18H,6-10H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5834 kcal/mol

Physical Properties
Molecular Weight: 326.349 g/mol	logS: -1.22215	SlogP: 0.0755	Reactive groups: 0

Topological Properties
Globularity: 0.073397	Sterimol/B1: 3.34812	Sterimol/B2: 4.03296	Sterimol/B3: 6.11176
Sterimol/B4: 6.22049	Sterimol/L: 15.526

Surface and Volume Properties
Accessible surface: 607.689	Positive charged surface: 470.264	Negative charged surface: 137.425	Volume: 305.625
Hydrophobic surface: 421.129	Hydrophilic surface: 186.56

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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: no related molecules available.