MMsINC Database Search


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MMsINC code: MMs01946277

Type: Neutral
Formula: C₂₀H₁₉Cl₂NO₃

SMILES:

Clc1cc(cc(Cl)c1)C(=O)N1CCc2c(cc3OCCCOc3c2)C1C

InChI:

InChI=1/C20H19Cl2NO3/c1-12-17-11-19-18(25-5-2-6-26-19)9-13(17)3-4-23(12)20(24)14-7-15(21)10-16(22)8-14/h7-12H,2-6H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.948 kcal/mol

Physical Properties
Molecular Weight: 392.282 g/mol	logS: -5.62395	SlogP: 5.00967	Reactive groups: 0

Topological Properties
Globularity: 0.116444	Sterimol/B1: 2.00708	Sterimol/B2: 5.11452	Sterimol/B3: 5.22667
Sterimol/B4: 7.35663	Sterimol/L: 15.7671

Surface and Volume Properties
Accessible surface: 600.919	Positive charged surface: 325.244	Negative charged surface: 275.675	Volume: 346.125
Hydrophobic surface: 532.667	Hydrophilic surface: 68.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.