MMsINC Database Search


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

MMsINC code: MMs01432260

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)\C=C\C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C15H17ClN2O2/c16-13-3-1-2-11(10-13)4-5-14(19)18-8-6-12(7-9-18)15(17)20/h1-5,10,12H,6-9H2,(H2,17,20)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1071 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -3.25255	SlogP: 2.0771	Reactive groups: 0

Topological Properties
Globularity: 0.0325294	Sterimol/B1: 2.84078	Sterimol/B2: 3.7142	Sterimol/B3: 4.31055
Sterimol/B4: 5.65778	Sterimol/L: 15.7168

Surface and Volume Properties
Accessible surface: 525.944	Positive charged surface: 291.697	Negative charged surface: 234.247	Volume: 274.25
Hydrophobic surface: 393.607	Hydrophilic surface: 132.337

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.