MMsINC Database Search


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MMsINC code: MMs00256831

Type: Neutral
Formula: C₁₆H₂₂ClNO₂

SMILES:

Clc1ccc(OCCCC(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C16H22ClNO2/c1-13-8-10-18(11-9-13)16(19)3-2-12-20-15-6-4-14(17)5-7-15/h4-7,13H,2-3,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0037 kcal/mol

Physical Properties
Molecular Weight: 295.81 g/mol	logS: -3.58919	SlogP: 3.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0291015	Sterimol/B1: 2.509	Sterimol/B2: 2.97207	Sterimol/B3: 4.31388
Sterimol/B4: 5.32358	Sterimol/L: 19.2155

Surface and Volume Properties
Accessible surface: 571.378	Positive charged surface: 367.809	Negative charged surface: 203.569	Volume: 292.625
Hydrophobic surface: 512.4	Hydrophilic surface: 58.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.