MMsINC Database Search


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

MMsINC code: MMs01432969

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(=O)CC)ccc1

InChI:

InChI=1/C17H16ClNO3/c1-2-16(20)12-6-8-15(9-7-12)22-11-17(21)19-14-5-3-4-13(18)10-14/h3-10H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.249 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.68002	SlogP: 3.9502	Reactive groups: 0

Topological Properties
Globularity: 0.0105679	Sterimol/B1: 2.56159	Sterimol/B2: 3.19702	Sterimol/B3: 3.52617
Sterimol/B4: 5.23894	Sterimol/L: 19.5648

Surface and Volume Properties
Accessible surface: 580.052	Positive charged surface: 309.826	Negative charged surface: 270.226	Volume: 293.5
Hydrophobic surface: 472.033	Hydrophilic surface: 108.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.