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MMsINC code: MMs01102088

Type: Neutral
Formula: C₁₅H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)CC(N)C(=O)NC(C(O)C)C(OC)=O

InChI:

InChI=1/C15H22N2O5/c1-10(18)13(15(20)21-2)17-14(19)12(16)9-22-8-11-6-4-3-5-7-11/h3-7,10,12-13,18H,8-9,16H2,1-2H3,(H,17,19)/t10-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2731 kcal/mol

Physical Properties
Molecular Weight: 310.35 g/mol	logS: -1.89785	SlogP: -0.1645	Reactive groups: 0

Topological Properties
Globularity: 0.0630928	Sterimol/B1: 2.18917	Sterimol/B2: 2.47965	Sterimol/B3: 5.63279
Sterimol/B4: 6.5996	Sterimol/L: 18.4484

Surface and Volume Properties
Accessible surface: 590.604	Positive charged surface: 415.257	Negative charged surface: 175.347	Volume: 297.5
Hydrophobic surface: 406.582	Hydrophilic surface: 184.022

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01102089
CHEMSTAR-ZINC04091745