MMsINC Database Search


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MMsINC code: MMs00620450

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(OCC(=O)NC(C)c2ccccc2)cc1C

InChI:

InChI=1/C17H18ClNO2/c1-12-10-15(8-9-16(12)18)21-11-17(20)19-13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0701 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.5977	SlogP: 4.00012	Reactive groups: 0

Topological Properties
Globularity: 0.0397584	Sterimol/B1: 2.98281	Sterimol/B2: 2.98937	Sterimol/B3: 4.33291
Sterimol/B4: 5.37105	Sterimol/L: 17.7569

Surface and Volume Properties
Accessible surface: 572.966	Positive charged surface: 306.856	Negative charged surface: 266.11	Volume: 296.875
Hydrophobic surface: 505.561	Hydrophilic surface: 67.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.