MMsINC Database Search


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

MMsINC code: MMs01557416

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C19H20ClNO3/c1-12-7-8-16(9-13(12)2)19(23)24-11-18(22)21-14(3)15-5-4-6-17(20)10-15/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6954 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.71642	SlogP: 4.08654	Reactive groups: 0

Topological Properties
Globularity: 0.0297207	Sterimol/B1: 2.79053	Sterimol/B2: 3.25167	Sterimol/B3: 4.24832
Sterimol/B4: 6.47534	Sterimol/L: 19.2796

Surface and Volume Properties
Accessible surface: 636.453	Positive charged surface: 335.998	Negative charged surface: 300.456	Volume: 330.875
Hydrophobic surface: 537.649	Hydrophilic surface: 98.804

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.