MMsINC Database Search


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MMsINC code: MMs00594887

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1c2c(cccc2)c(OC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C16H16ClNO2/c17-14-8-9-15(13-7-3-2-6-12(13)14)20-16(19)18-10-4-1-5-11-18/h2-3,6-9H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3896 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.83259	SlogP: 4.4779	Reactive groups: 0

Topological Properties
Globularity: 0.0803619	Sterimol/B1: 2.52831	Sterimol/B2: 3.435	Sterimol/B3: 3.99469
Sterimol/B4: 7.50441	Sterimol/L: 14.8873

Surface and Volume Properties
Accessible surface: 514.858	Positive charged surface: 297.532	Negative charged surface: 207.177	Volume: 269.625
Hydrophobic surface: 493.131	Hydrophilic surface: 21.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.