MMsINC Database Search


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

MMsINC code: MMs03155830

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C16H19ClN2O3/c1-9(2)6-14(16(21)22-3)19-15(20)13-8-10-7-11(17)4-5-12(10)18-13/h4-5,7-9,14,18H,6H2,1-3H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4127 kcal/mol

Physical Properties
Molecular Weight: 322.792 g/mol	logS: -4.67571	SlogP: 3.1388	Reactive groups: 0

Topological Properties
Globularity: 0.0995688	Sterimol/B1: 2.0604	Sterimol/B2: 3.51979	Sterimol/B3: 5.3719
Sterimol/B4: 7.81491	Sterimol/L: 16.5726

Surface and Volume Properties
Accessible surface: 587.463	Positive charged surface: 334.158	Negative charged surface: 247.561	Volume: 301.25
Hydrophobic surface: 463.306	Hydrophilic surface: 124.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.