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MMsINC code: MMs00920056

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)N1CCCCC1C

InChI:

InChI=1/C16H17ClN2O2/c1-11-5-2-3-8-19(11)16(20)14-10-15(21-18-14)12-6-4-7-13(17)9-12/h4,6-7,9-11H,2-3,5,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.833 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.43512	SlogP: 4.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0278427	Sterimol/B1: 2.33428	Sterimol/B2: 2.69478	Sterimol/B3: 3.40262
Sterimol/B4: 6.75565	Sterimol/L: 16.1109

Surface and Volume Properties
Accessible surface: 534.025	Positive charged surface: 307.888	Negative charged surface: 226.136	Volume: 280.75
Hydrophobic surface: 475.091	Hydrophilic surface: 58.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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.