MMsINC Database Search


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MMsINC code: MMs02666429

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(cc(C)c1OCC(=O)Nc1nccc(c1)C)C

InChI:

InChI=1/C16H17ClN2O2/c1-10-4-5-18-14(8-10)19-15(20)9-21-16-12(3)6-11(2)7-13(16)17/h4-8H,9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.54 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.32741	SlogP: 3.67776	Reactive groups: 0

Topological Properties
Globularity: 0.0524503	Sterimol/B1: 2.24967	Sterimol/B2: 4.55269	Sterimol/B3: 4.56945
Sterimol/B4: 5.55591	Sterimol/L: 18.1541

Surface and Volume Properties
Accessible surface: 561.822	Positive charged surface: 334.824	Negative charged surface: 226.998	Volume: 289.75
Hydrophobic surface: 496.182	Hydrophilic surface: 65.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.