MMsINC Database Search


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

MMsINC code: MMs01525955

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccccc2)ccc1OC

InChI:

InChI=1/C16H14ClNO4/c1-21-14-8-7-12(9-13(14)17)18-15(19)10-22-16(20)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2281 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.54771	SlogP: 3.1441	Reactive groups: 0

Topological Properties
Globularity: 0.0135359	Sterimol/B1: 2.5116	Sterimol/B2: 2.55868	Sterimol/B3: 3.56505
Sterimol/B4: 6.36665	Sterimol/L: 18.3078

Surface and Volume Properties
Accessible surface: 575.086	Positive charged surface: 325.022	Negative charged surface: 250.064	Volume: 287.75
Hydrophobic surface: 483.145	Hydrophilic surface: 91.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.