MMsINC Database Search


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

MMsINC code: MMs01556353

Type: Neutral
Formula: C₂₁H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C21H18ClNO3/c1-14(16-8-4-9-17(22)12-16)23-20(24)13-26-21(25)19-11-5-7-15-6-2-3-10-18(15)19/h2-12,14H,13H2,1H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6527 kcal/mol

Physical Properties
Molecular Weight: 367.832 g/mol	logS: -6.64646	SlogP: 4.6229	Reactive groups: 0

Topological Properties
Globularity: 0.0289238	Sterimol/B1: 2.11356	Sterimol/B2: 3.67135	Sterimol/B3: 5.28463
Sterimol/B4: 6.86168	Sterimol/L: 19.2415

Surface and Volume Properties
Accessible surface: 641.257	Positive charged surface: 323.586	Negative charged surface: 307.238	Volume: 343
Hydrophobic surface: 554.446	Hydrophilic surface: 86.811

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.