MMsINC Database Search


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MMsINC code: MMs01511454

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2cc(cc(c2)C)C)C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-11-8-12(2)10-15(9-11)19-17(20)13(3)21-16-6-4-14(18)5-7-16/h4-10,13H,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4366 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.44103	SlogP: 4.36284	Reactive groups: 0

Topological Properties
Globularity: 0.0335076	Sterimol/B1: 2.49136	Sterimol/B2: 3.22345	Sterimol/B3: 3.47116
Sterimol/B4: 6.64941	Sterimol/L: 18.0097

Surface and Volume Properties
Accessible surface: 575.137	Positive charged surface: 301.928	Negative charged surface: 273.208	Volume: 292.5
Hydrophobic surface: 512.522	Hydrophilic surface: 62.615

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.