MMsINC Database Search


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MMsINC code: MMs00798409

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2nccc(c2)C)C)cc1C

InChI:

InChI=1/C16H17ClN2O2/c1-10-6-7-18-15(8-10)19-16(20)12(3)21-13-4-5-14(17)11(2)9-13/h4-9,12H,1-3H3,(H,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7355 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.1807	SlogP: 3.75784	Reactive groups: 0

Topological Properties
Globularity: 0.0357278	Sterimol/B1: 2.94958	Sterimol/B2: 3.01386	Sterimol/B3: 4.24231
Sterimol/B4: 5.75704	Sterimol/L: 18.0863

Surface and Volume Properties
Accessible surface: 556.571	Positive charged surface: 320.242	Negative charged surface: 236.329	Volume: 285.125
Hydrophobic surface: 476.357	Hydrophilic surface: 80.214

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.