MMsINC Database Search


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MMsINC code: MMs01618434

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C17H17Cl2NO3/c1-11(13-5-3-4-6-15(13)22-2)20-17(21)10-23-16-8-7-12(18)9-14(16)19/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)=83.346 kcal/mol

Physical Properties
Molecular Weight: 354.233 g/mol	logS: -5.2219	SlogP: 4.3537	Reactive groups: 0

Topological Properties
Globularity: 0.0436365	Sterimol/B1: 2.17159	Sterimol/B2: 3.9954	Sterimol/B3: 5.41618
Sterimol/B4: 6.26353	Sterimol/L: 18.3652

Surface and Volume Properties
Accessible surface: 612.987	Positive charged surface: 319.665	Negative charged surface: 293.322	Volume: 317.75
Hydrophobic surface: 550.445	Hydrophilic surface: 62.542

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.