MMsINC Database Search


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

MMsINC code: MMs00062089

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1cc(C)c(cc1O)C

InChI:

InChI=1/C16H16ClNO3/c1-9-6-13(14(19)7-10(9)2)18-16(20)11-4-5-15(21-3)12(17)8-11/h4-8,19H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.138 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.72543	SlogP: 3.92334	Reactive groups: 0

Topological Properties
Globularity: 0.0161926	Sterimol/B1: 2.21705	Sterimol/B2: 2.78243	Sterimol/B3: 2.92573
Sterimol/B4: 7.14258	Sterimol/L: 17.3128

Surface and Volume Properties
Accessible surface: 540.265	Positive charged surface: 315.236	Negative charged surface: 225.029	Volume: 280.625
Hydrophobic surface: 457.349	Hydrophilic surface: 82.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.