MMsINC Database Search


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MMsINC code: MMs01601960

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)COC(=O)c1ccc(cc1)COC)C

InChI:

InChI=1/C19H19Cl2NO4/c1-12(16-8-7-15(20)9-17(16)21)22-18(23)11-26-19(24)14-5-3-13(4-6-14)10-25-2/h3-9,12H,10-11H2,1-2H3,(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2267 kcal/mol

Physical Properties
Molecular Weight: 396.27 g/mol	logS: -5.61907	SlogP: 4.5359	Reactive groups: 0

Topological Properties
Globularity: 0.025321	Sterimol/B1: 2.23809	Sterimol/B2: 3.19227	Sterimol/B3: 5.03538
Sterimol/B4: 6.10607	Sterimol/L: 22.4614

Surface and Volume Properties
Accessible surface: 680.76	Positive charged surface: 368.675	Negative charged surface: 312.086	Volume: 355.625
Hydrophobic surface: 569.637	Hydrophilic surface: 111.123

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

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Ions/Tautomers related molecules: no related molecules available.