MMsINC Database Search


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MMsINC code: MMs00627533

Type: Neutral
Formula: C₁₉H₂₀ClNO₂

SMILES:

Clc1ccc(OCc2ccc(cc2)C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C19H20ClNO2/c20-17-8-10-18(11-9-17)23-14-15-4-6-16(7-5-15)19(22)21-12-2-1-3-13-21/h4-11H,1-3,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3801 kcal/mol

Physical Properties
Molecular Weight: 329.827 g/mol	logS: -4.73174	SlogP: 4.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0453657	Sterimol/B1: 2.40644	Sterimol/B2: 3.41086	Sterimol/B3: 4.78197
Sterimol/B4: 5.40501	Sterimol/L: 19.1899

Surface and Volume Properties
Accessible surface: 591.628	Positive charged surface: 346.731	Negative charged surface: 244.897	Volume: 318.125
Hydrophobic surface: 550.285	Hydrophilic surface: 41.343

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.