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MMsINC code: MMs03504214

Type: Ionized
Formula: C₁₇H₁₉ClNO₅-

SMILES:

Clc1cc(cc2c1CC(OC2=O)C)C(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C17H20ClNO5/c1-8(2)4-14(16(21)22)19-15(20)10-6-12-11(13(18)7-10)5-9(3)24-17(12)23/h6-9,14H,4-5H2,1-3H3,(H,19,20)(H,21,22)/p-1/t9-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2257 kcal/mol

Physical Properties
Molecular Weight: 352.794 g/mol	logS: -4.97382	SlogP: 1.33577	Reactive groups: 0

Topological Properties
Globularity: 0.0852872	Sterimol/B1: 4.11353	Sterimol/B2: 4.34147	Sterimol/B3: 4.387
Sterimol/B4: 5.16785	Sterimol/L: 16.3992

Surface and Volume Properties
Accessible surface: 585.965	Positive charged surface: 314.635	Negative charged surface: 271.33	Volume: 316.625
Hydrophobic surface: 361.149	Hydrophilic surface: 224.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03504213
PUBCHEM-ZINC06031621