MMsINC Database Search


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

MMsINC code: MMs03131160

Type: Neutral
Formula: C₁₄H₁₆ClNO₆

SMILES:

Clc1c2c([nH]cc2OC2OC(CO)C(O)C(O)C2O)ccc1

InChI:

InChI=1/C14H16ClNO6/c15-6-2-1-3-7-10(6)8(4-16-7)21-14-13(20)12(19)11(18)9(5-17)22-14/h1-4,9,11-14,16-20H,5H2/t9-,11+,12+,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4603 kcal/mol

Physical Properties
Molecular Weight: 329.736 g/mol	logS: -1.8215	SlogP: 2.22045e-16	Reactive groups: 0

Topological Properties
Globularity: 0.163323	Sterimol/B1: 2.81934	Sterimol/B2: 4.14507	Sterimol/B3: 4.59687
Sterimol/B4: 5.9732	Sterimol/L: 13.8553

Surface and Volume Properties
Accessible surface: 510.092	Positive charged surface: 322.633	Negative charged surface: 182.45	Volume: 277.25
Hydrophobic surface: 301.356	Hydrophilic surface: 208.736

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.