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MMsINC code: MMs01102096

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)=64.4845 kcal/mol

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

Topological Properties
Globularity: 0.0484187	Sterimol/B1: 2.14203	Sterimol/B2: 3.07593	Sterimol/B3: 4.09504
Sterimol/B4: 7.65602	Sterimol/L: 17.8956

Surface and Volume Properties
Accessible surface: 593.806	Positive charged surface: 423.694	Negative charged surface: 170.112	Volume: 305.375
Hydrophobic surface: 423.674	Hydrophilic surface: 170.132

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

search links for this molecule:

Parent related molecule:

MMs01102095
CHEMSTAR-ZINC04091751