MMsINC Database Search


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

MMsINC code: MMs01417154

Type: Neutral
Formula: C₁₇H₂₁Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)CC(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C17H21Cl2NO3/c1-11-4-2-3-5-15(11)20-16(21)10-23-17(22)9-12-6-7-13(18)14(19)8-12/h6-8,11,15H,2-5,9-10H2,1H3,(H,20,21)/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6039 kcal/mol

Physical Properties
Molecular Weight: 358.265 g/mol	logS: -5.14214	SlogP: 3.77397	Reactive groups: 1

Topological Properties
Globularity: 0.0568793	Sterimol/B1: 2.02436	Sterimol/B2: 3.70843	Sterimol/B3: 4.01924
Sterimol/B4: 7.12242	Sterimol/L: 18.4552

Surface and Volume Properties
Accessible surface: 621.151	Positive charged surface: 353.82	Negative charged surface: 267.331	Volume: 325.125
Hydrophobic surface: 531.703	Hydrophilic surface: 89.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.