MMsINC Database Search


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MMsINC code: MMs00647613

Type: Neutral
Formula: C₁₉H₁₅ClO₆

SMILES:

Clc1ccccc1OC1=COc2c(ccc(OC(C(OC)=O)C)c2)C1=O

InChI:

InChI=1/C19H15ClO6/c1-11(19(22)23-2)25-12-7-8-13-16(9-12)24-10-17(18(13)21)26-15-6-4-3-5-14(15)20/h3-11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.297 kcal/mol

Physical Properties
Molecular Weight: 374.776 g/mol	logS: -5.82058	SlogP: 3.7758	Reactive groups: 1

Topological Properties
Globularity: 0.0381787	Sterimol/B1: 2.09059	Sterimol/B2: 2.93985	Sterimol/B3: 4.20241
Sterimol/B4: 5.92772	Sterimol/L: 20.0092

Surface and Volume Properties
Accessible surface: 621.617	Positive charged surface: 336.538	Negative charged surface: 285.079	Volume: 324.5
Hydrophobic surface: 525.83	Hydrophilic surface: 95.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.