MMsINC Database Search


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

MMsINC code: MMs02789626

Type: Neutral
Formula: C₁₅H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C15H16ClNO2/c1-15(2,3)17-14(18)13-9-8-12(19-13)10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1152 kcal/mol

Physical Properties
Molecular Weight: 277.751 g/mol	logS: -5.39368	SlogP: 4.1283	Reactive groups: 0

Topological Properties
Globularity: 0.0384146	Sterimol/B1: 2.37491	Sterimol/B2: 4.71178	Sterimol/B3: 4.72774
Sterimol/B4: 4.87432	Sterimol/L: 15.9844

Surface and Volume Properties
Accessible surface: 516.833	Positive charged surface: 271.85	Negative charged surface: 244.984	Volume: 268.75
Hydrophobic surface: 428.604	Hydrophilic surface: 88.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.