MMsINC Database Search


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MMsINC code: MMs00628763

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(OC(C(=O)NC(C)c2ccccc2)C)ccc1

InChI:

InChI=1/C17H18ClNO2/c1-12(14-7-4-3-5-8-14)19-17(20)13(2)21-16-10-6-9-15(18)11-16/h3-13H,1-2H3,(H,19,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3267 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.76444	SlogP: 4.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0621777	Sterimol/B1: 2.11993	Sterimol/B2: 2.28834	Sterimol/B3: 5.41648
Sterimol/B4: 6.78071	Sterimol/L: 16.7271

Surface and Volume Properties
Accessible surface: 568.141	Positive charged surface: 287.872	Negative charged surface: 280.269	Volume: 295
Hydrophobic surface: 490.408	Hydrophilic surface: 77.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.