MMsINC Database Search


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

MMsINC code: MMs03341793

Type: Neutral
Formula: C₁₅H₁₇Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NC1CCCCC1

InChI:

InChI=1/C15H17Cl2NO/c16-13-8-6-11(10-14(13)17)7-9-15(19)18-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,18,19)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5594 kcal/mol

Physical Properties
Molecular Weight: 298.213 g/mol	logS: -4.97655	SlogP: 4.4555	Reactive groups: 0

Topological Properties
Globularity: 0.0356655	Sterimol/B1: 2.50681	Sterimol/B2: 2.84166	Sterimol/B3: 3.58238
Sterimol/B4: 6.31962	Sterimol/L: 17.8374

Surface and Volume Properties
Accessible surface: 538.672	Positive charged surface: 278.184	Negative charged surface: 260.488	Volume: 275.375
Hydrophobic surface: 495.482	Hydrophilic surface: 43.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.