MMsINC Database Search


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MMsINC code: MMs01492690

Type: Neutral
Formula: C₁₆H₁₄ClNO₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(O)cc2O)ccc1OC

InChI:

InChI=1/C16H14ClNO6/c1-23-14-5-2-9(6-12(14)17)18-15(21)8-24-16(22)11-4-3-10(19)7-13(11)20/h2-7,19-20H,8H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.6 kcal/mol

Physical Properties
Molecular Weight: 351.742 g/mol	logS: -3.82381	SlogP: 2.5553	Reactive groups: 0

Topological Properties
Globularity: 0.0162494	Sterimol/B1: 2.44553	Sterimol/B2: 2.5456	Sterimol/B3: 3.83905
Sterimol/B4: 6.31303	Sterimol/L: 18.3412

Surface and Volume Properties
Accessible surface: 592.339	Positive charged surface: 355.109	Negative charged surface: 237.23	Volume: 300
Hydrophobic surface: 414.109	Hydrophilic surface: 178.23

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.