MMsINC Database Search


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MMsINC code: MMs00271589

Type: Neutral
Formula: C₂₁H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1-c1c2c(nc(C)c1C(OCC)=O)CC(CC2=O)(C)C

InChI:

InChI=1/C21H21Cl2NO3/c1-5-27-20(26)17-11(2)24-15-9-21(3,4)10-16(25)19(15)18(17)13-7-6-12(22)8-14(13)23/h6-8H,5,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6385 kcal/mol

Physical Properties
Molecular Weight: 406.309 g/mol	logS: -6.79986	SlogP: 5.69559	Reactive groups: 0

Topological Properties
Globularity: 0.138199	Sterimol/B1: 2.79933	Sterimol/B2: 4.49027	Sterimol/B3: 5.53496
Sterimol/B4: 8.72335	Sterimol/L: 15.2847

Surface and Volume Properties
Accessible surface: 617.589	Positive charged surface: 345.383	Negative charged surface: 272.206	Volume: 367.625
Hydrophobic surface: 513.77	Hydrophilic surface: 103.819

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

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Ions/Tautomers related molecules: no related molecules available.