MMsINC Database Search


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MMsINC code: MMs01263094

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(OC(C(=O)NC(C)c2ccccc2)C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-12(14-6-4-3-5-7-14)19-17(20)13(2)21-16-10-8-15(18)9-11-16/h3-13H,1-2H3,(H,19,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2115 kcal/mol

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

Topological Properties
Globularity: 0.0609322	Sterimol/B1: 2.11997	Sterimol/B2: 2.30763	Sterimol/B3: 5.35241
Sterimol/B4: 6.09484	Sterimol/L: 17.8776

Surface and Volume Properties
Accessible surface: 563.844	Positive charged surface: 286.674	Negative charged surface: 277.17	Volume: 295.25
Hydrophobic surface: 488.54	Hydrophilic surface: 75.304

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.