MMsINC Database Search


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

MMsINC code: MMs00622244

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cccc(NC(=O)C(Oc2ccccc2OC)C)c1C

InChI:

InChI=1/C17H18ClNO3/c1-11-13(18)7-6-8-14(11)19-17(20)12(2)22-16-10-5-4-9-15(16)21-3/h4-10,12H,1-3H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.185 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.70404	SlogP: 4.06302	Reactive groups: 0

Topological Properties
Globularity: 0.0484679	Sterimol/B1: 2.63259	Sterimol/B2: 3.09042	Sterimol/B3: 3.77751
Sterimol/B4: 6.68299	Sterimol/L: 16.7934

Surface and Volume Properties
Accessible surface: 566.709	Positive charged surface: 325.238	Negative charged surface: 241.47	Volume: 298.5
Hydrophobic surface: 500.329	Hydrophilic surface: 66.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.