MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02207207

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₂

SMILES:

Clc1cc2OC(=O)N(c2cc1)CNC1CCCCC1

InChI:

InChI=1/C14H17ClN2O2/c15-10-6-7-12-13(8-10)19-14(18)17(12)9-16-11-4-2-1-3-5-11/h6-8,11,16H,1-5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1664 kcal/mol

Physical Properties
Molecular Weight: 280.755 g/mol	logS: -3.73424	SlogP: 3.5386	Reactive groups: 0

Topological Properties
Globularity: 0.0994504	Sterimol/B1: 2.6778	Sterimol/B2: 2.72577	Sterimol/B3: 4.61139
Sterimol/B4: 4.62475	Sterimol/L: 15.83

Surface and Volume Properties
Accessible surface: 495.023	Positive charged surface: 299.209	Negative charged surface: 195.814	Volume: 259.375
Hydrophobic surface: 414.464	Hydrophilic surface: 80.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.