MMsINC Database Search


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MMsINC code: MMs02573696

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1ccc(NC(=O)COC(=O)C(Oc2ccc(Cl)cc2)C)cc1

InChI:

InChI=1/C17H15Cl2NO4/c1-11(24-15-8-4-13(19)5-9-15)17(22)23-10-16(21)20-14-6-2-12(18)3-7-14/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0042 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.63565	SlogP: 3.9426	Reactive groups: 0

Topological Properties
Globularity: 0.029259	Sterimol/B1: 2.01565	Sterimol/B2: 3.89677	Sterimol/B3: 4.40554
Sterimol/B4: 4.79046	Sterimol/L: 21.176

Surface and Volume Properties
Accessible surface: 633.364	Positive charged surface: 294.487	Negative charged surface: 338.877	Volume: 316.5
Hydrophobic surface: 523.547	Hydrophilic surface: 109.817

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.