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MMsINC code: MMs01102092

Type: Ionized
Formula: C₁₅H₂₃N₂O₅+

SMILES:

O(Cc1ccccc1)CC([NH3+])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)/p+1/t10-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4848 kcal/mol

Physical Properties
Molecular Weight: 311.358 g/mol	logS: -1.87346	SlogP: -0.8813	Reactive groups: 0

Topological Properties
Globularity: 0.0720772	Sterimol/B1: 2.17531	Sterimol/B2: 3.25888	Sterimol/B3: 5.09257
Sterimol/B4: 6.62481	Sterimol/L: 18.8988

Surface and Volume Properties
Accessible surface: 596.595	Positive charged surface: 418.86	Negative charged surface: 177.736	Volume: 303.875
Hydrophobic surface: 415.98	Hydrophilic surface: 180.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01102091
CHEMSTAR-ZINC04091747