MMsINC Database Search


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MMsINC code: MMs02616724

Type: Ionized
Formula: C₁₅H₁₉ClNO₄-

SMILES:

Clc1ccccc1CC(NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C15H20ClNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2924 kcal/mol

Physical Properties
Molecular Weight: 312.773 g/mol	logS: -3.52343	SlogP: 1.91577	Reactive groups: 0

Topological Properties
Globularity: 0.195281	Sterimol/B1: 2.47145	Sterimol/B2: 5.10677	Sterimol/B3: 5.56043
Sterimol/B4: 6.99119	Sterimol/L: 12.2178

Surface and Volume Properties
Accessible surface: 528.343	Positive charged surface: 288.44	Negative charged surface: 239.903	Volume: 294.875
Hydrophobic surface: 366.416	Hydrophilic surface: 161.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02616723
PEPTECH-ZINC02572722