MMsINC Database Search


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MMsINC code: MMs03461124

Type: Neutral
Formula: C₂₀H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1\C=C/C(=O)Nc1cc(ccc1)C(OCCOCC)=O

InChI:

InChI=1/C20H19Cl2NO4/c1-2-26-10-11-27-20(25)15-4-3-5-17(12-15)23-19(24)9-7-14-6-8-16(21)13-18(14)22/h3-9,12-13H,2,10-11H2,1H3,(H,23,24)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.955 kcal/mol

Physical Properties
Molecular Weight: 408.281 g/mol	logS: -6.18085	SlogP: 4.8386	Reactive groups: 0

Topological Properties
Globularity: 0.0640027	Sterimol/B1: 2.39657	Sterimol/B2: 5.71763	Sterimol/B3: 6.4263
Sterimol/B4: 6.54899	Sterimol/L: 18.0932

Surface and Volume Properties
Accessible surface: 682.95	Positive charged surface: 378.206	Negative charged surface: 304.744	Volume: 364.25
Hydrophobic surface: 593.646	Hydrophilic surface: 89.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.