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MMsINC code: MMs00919723

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C16H17ClN2O2/c1-11-6-8-19(9-7-11)16(20)14-10-15(21-18-14)12-2-4-13(17)5-3-12/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0104 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.62313	SlogP: 3.8671	Reactive groups: 0

Topological Properties
Globularity: 0.0331189	Sterimol/B1: 2.51475	Sterimol/B2: 2.7459	Sterimol/B3: 4.20492
Sterimol/B4: 5.37302	Sterimol/L: 18.427

Surface and Volume Properties
Accessible surface: 540.546	Positive charged surface: 308.519	Negative charged surface: 232.027	Volume: 282.75
Hydrophobic surface: 465.873	Hydrophilic surface: 74.673

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.