MMsINC Database Search


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

MMsINC code: MMs01435616

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)C(Oc2ccc(cc2)C)C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-11-4-7-15(8-5-11)21-13(3)17(20)19-16-9-6-14(18)10-12(16)2/h4-10,13H,1-3H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.466 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.12758	SlogP: 4.36284	Reactive groups: 0

Topological Properties
Globularity: 0.0359823	Sterimol/B1: 2.48216	Sterimol/B2: 3.99842	Sterimol/B3: 4.33431
Sterimol/B4: 4.73733	Sterimol/L: 18.2317

Surface and Volume Properties
Accessible surface: 561.43	Positive charged surface: 290.355	Negative charged surface: 271.075	Volume: 293.875
Hydrophobic surface: 503.72	Hydrophilic surface: 57.71

Pharmacophoric Properties
Hydrogen bond donors: 1	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.