MMsINC Database Search


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

MMsINC code: MMs00478423

Type: Neutral
Formula: C₁₄H₁₆ClNO₃

SMILES:

ClCC(O)COC=1c2c(NC(=O)C=1CC)cccc2

InChI:

InChI=1/C14H16ClNO3/c1-2-10-13(19-8-9(17)7-15)11-5-3-4-6-12(11)16-14(10)18/h3-6,9,17H,2,7-8H2,1H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5775 kcal/mol

Physical Properties
Molecular Weight: 281.739 g/mol	logS: -3.39651	SlogP: 2.3761	Reactive groups: 1

Topological Properties
Globularity: 0.10046	Sterimol/B1: 2.29211	Sterimol/B2: 2.47804	Sterimol/B3: 4.24862
Sterimol/B4: 9.2477	Sterimol/L: 13.6818

Surface and Volume Properties
Accessible surface: 497.443	Positive charged surface: 280.221	Negative charged surface: 217.222	Volume: 258.375
Hydrophobic surface: 306.811	Hydrophilic surface: 190.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.