MMsINC Database Search


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

MMsINC code: MMs02945000

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₆

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C20H21Cl2NO6/c1-26-17-10-13(20(25)28-3)15(11-18(17)27-2)23-19(24)5-4-8-29-16-7-6-12(21)9-14(16)22/h6-7,9-11H,4-5,8H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.992 kcal/mol

Physical Properties
Molecular Weight: 442.295 g/mol	logS: -5.46645	SlogP: 4.5949	Reactive groups: 0

Topological Properties
Globularity: 0.0187005	Sterimol/B1: 3.3588	Sterimol/B2: 3.41774	Sterimol/B3: 5.78599
Sterimol/B4: 7.30075	Sterimol/L: 22.0432

Surface and Volume Properties
Accessible surface: 735.126	Positive charged surface: 478.805	Negative charged surface: 256.321	Volume: 384.5
Hydrophobic surface: 656.173	Hydrophilic surface: 78.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.