MMsINC Database Search


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MMsINC code: MMs00018166

Type: Neutral
Formula: C₁₄H₁₆ClNO₆

SMILES:

Clc1cc2[nH]cc(OC3OC(CO)C(O)C(O)C3O)c2cc1

InChI:

InChI=1/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11-,12+,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9264 kcal/mol

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

Topological Properties
Globularity: 0.18758	Sterimol/B1: 2.34206	Sterimol/B2: 3.26277	Sterimol/B3: 5.3476
Sterimol/B4: 6.83579	Sterimol/L: 14.3598

Surface and Volume Properties
Accessible surface: 528.675	Positive charged surface: 317.653	Negative charged surface: 205.199	Volume: 275.75
Hydrophobic surface: 309.313	Hydrophilic surface: 219.362

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

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Ions/Tautomers related molecules: no related molecules available.