MMsINC Database Search


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

MMsINC code: MMs03834354

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₃

SMILES:

Clc1c(cccc1Cl)C(N1CCC(CC1)C(O)=O)c1cc(OC)ccc1

InChI:

InChI=1/C20H21Cl2NO3/c1-26-15-5-2-4-14(12-15)19(16-6-3-7-17(21)18(16)22)23-10-8-13(9-11-23)20(24)25/h2-7,12-13,19H,8-11H2,1H3,(H,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9703 kcal/mol

Physical Properties
Molecular Weight: 394.298 g/mol	logS: -4.84789	SlogP: 4.9835	Reactive groups: 0

Topological Properties
Globularity: 0.137442	Sterimol/B1: 2.55064	Sterimol/B2: 3.92893	Sterimol/B3: 4.83034
Sterimol/B4: 9.69088	Sterimol/L: 15.9643

Surface and Volume Properties
Accessible surface: 608.129	Positive charged surface: 360.127	Negative charged surface: 248.002	Volume: 353.25
Hydrophobic surface: 506.154	Hydrophilic surface: 101.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.