MMsINC Database Search


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

MMsINC code: MMs02625473

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1ccc(OC(C(OCc2cccnc2)=O)(C)C)cc1

InChI:

InChI=1/C16H16ClNO3/c1-16(2,21-14-7-5-13(17)6-8-14)15(19)20-11-12-4-3-9-18-10-12/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.342 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -3.7419	SlogP: 3.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0885444	Sterimol/B1: 2.08722	Sterimol/B2: 4.00633	Sterimol/B3: 5.31259
Sterimol/B4: 6.74779	Sterimol/L: 15.9984

Surface and Volume Properties
Accessible surface: 541.498	Positive charged surface: 309.235	Negative charged surface: 232.263	Volume: 284.5
Hydrophobic surface: 461.144	Hydrophilic surface: 80.354

Pharmacophoric Properties
Hydrogen bond donors: 0	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.