MMsINC Database Search


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MMsINC code: MMs03160229

Type: Ionized
Formula: C₁₅H₁₉ClNO₃-

SMILES:

Clc1ccc(cc1)CCNC(=O)CC(CC(=O)[O-])(C)C

InChI:

InChI=1/C15H20ClNO3/c1-15(2,10-14(19)20)9-13(18)17-8-7-11-3-5-12(16)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1465 kcal/mol

Physical Properties
Molecular Weight: 296.774 g/mol	logS: -3.57911	SlogP: 1.55497	Reactive groups: 0

Topological Properties
Globularity: 0.060467	Sterimol/B1: 2.25304	Sterimol/B2: 2.4014	Sterimol/B3: 4.51887
Sterimol/B4: 4.90931	Sterimol/L: 18.9283

Surface and Volume Properties
Accessible surface: 551.226	Positive charged surface: 303.218	Negative charged surface: 248.007	Volume: 285.875
Hydrophobic surface: 402.44	Hydrophilic surface: 148.786

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

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:

MMs03160228
PUBCHEM-ZINC04700724