MMsINC Database Search


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

MMsINC code: MMs00628447

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(OC(C(=O)Nc2cc(ccc2)C(=O)C)C)ccc1

InChI:

InChI=1/C17H16ClNO3/c1-11(20)13-5-3-7-15(9-13)19-17(21)12(2)22-16-8-4-6-14(18)10-16/h3-10,12H,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5091 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.80546	SlogP: 3.9486	Reactive groups: 0

Topological Properties
Globularity: 0.0488686	Sterimol/B1: 2.19344	Sterimol/B2: 3.45295	Sterimol/B3: 5.05473
Sterimol/B4: 6.14141	Sterimol/L: 17.0908

Surface and Volume Properties
Accessible surface: 568.174	Positive charged surface: 283.002	Negative charged surface: 285.171	Volume: 295.75
Hydrophobic surface: 464.324	Hydrophilic surface: 103.85

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.