MMsINC Database Search


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

MMsINC code: MMs01522941

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccc(cc2)C(=O)C)C)cc1

InChI:

InChI=1/C18H18ClNO3/c1-11-10-15(19)6-9-17(11)23-13(3)18(22)20-16-7-4-14(5-8-16)12(2)21/h4-10,13H,1-3H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.208 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.96593	SlogP: 4.25702	Reactive groups: 0

Topological Properties
Globularity: 0.0423352	Sterimol/B1: 2.11767	Sterimol/B2: 3.55774	Sterimol/B3: 3.97367
Sterimol/B4: 6.89016	Sterimol/L: 18.8817

Surface and Volume Properties
Accessible surface: 589.884	Positive charged surface: 305.168	Negative charged surface: 284.716	Volume: 312
Hydrophobic surface: 492.921	Hydrophilic surface: 96.963

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.