MMsINC Database Search


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MMsINC code: MMs00628197

Type: Neutral
Formula: C₁₇H₂₄ClNO₂

SMILES:

Clc1cc(OC(C(=O)NC2CCCCCCC2)C)ccc1

InChI:

InChI=1/C17H24ClNO2/c1-13(21-16-11-7-8-14(18)12-16)17(20)19-15-9-5-3-2-4-6-10-15/h7-8,11-13,15H,2-6,9-10H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.886 kcal/mol

Physical Properties
Molecular Weight: 309.837 g/mol	logS: -5.17091	SlogP: 4.3364	Reactive groups: 0

Topological Properties
Globularity: 0.0705575	Sterimol/B1: 2.16821	Sterimol/B2: 2.56877	Sterimol/B3: 4.49255
Sterimol/B4: 6.51389	Sterimol/L: 16.6235

Surface and Volume Properties
Accessible surface: 568.437	Positive charged surface: 339.332	Negative charged surface: 229.106	Volume: 304.5
Hydrophobic surface: 508.022	Hydrophilic surface: 60.415

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.