MMsINC Database Search


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MMsINC code: MMs00744410

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NCc1ccc(OC)cc1)C

InChI:

InChI=1/C17H17Cl2NO3/c1-11(23-16-8-5-13(18)9-15(16)19)17(21)20-10-12-3-6-14(22-2)7-4-12/h3-9,11H,10H2,1-2H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.495 kcal/mol

Physical Properties
Molecular Weight: 354.233 g/mol	logS: -5.2219	SlogP: 4.3521	Reactive groups: 0

Topological Properties
Globularity: 0.0586486	Sterimol/B1: 2.29768	Sterimol/B2: 3.89805	Sterimol/B3: 5.1216
Sterimol/B4: 5.9551	Sterimol/L: 19.5645

Surface and Volume Properties
Accessible surface: 619.644	Positive charged surface: 324.15	Negative charged surface: 295.494	Volume: 318.75
Hydrophobic surface: 540.429	Hydrophilic surface: 79.215

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.