MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02616389

Type: Ionized
Formula: C₁₅H₁₉ClNO₄-

SMILES:

Clc1cc(ccc1)CC(NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9737 kcal/mol

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

Topological Properties
Globularity: 0.201812	Sterimol/B1: 3.08355	Sterimol/B2: 5.14865	Sterimol/B3: 5.78753
Sterimol/B4: 6.88179	Sterimol/L: 11.6467

Surface and Volume Properties
Accessible surface: 539.735	Positive charged surface: 291.239	Negative charged surface: 248.496	Volume: 294.625
Hydrophobic surface: 376.69	Hydrophilic surface: 163.045

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:

MMs02616388
PEPTECH-ZINC02385918