MMsINC Database Search


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

MMsINC code: MMs00920058

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)N1CCCC1

InChI:

InChI=1/C14H13ClN2O2/c15-11-5-3-4-10(8-11)13-9-12(16-19-13)14(18)17-6-1-2-7-17/h3-5,8-9H,1-2,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5221 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.90614	SlogP: 3.231	Reactive groups: 0

Topological Properties
Globularity: 0.0139873	Sterimol/B1: 2.42347	Sterimol/B2: 2.64027	Sterimol/B3: 3.03846
Sterimol/B4: 5.93111	Sterimol/L: 16.0859

Surface and Volume Properties
Accessible surface: 493.139	Positive charged surface: 270.456	Negative charged surface: 222.683	Volume: 249.875
Hydrophobic surface: 437.476	Hydrophilic surface: 55.663

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.