MMsINC Database Search


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MMsINC code: MMs00674051

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1ccc(OC2=COc3c(cc(CC)c(OC(=O)C)c3)C2=O)cc1

InChI:

InChI=1/C19H15ClO5/c1-3-12-8-15-17(9-16(12)24-11(2)21)23-10-18(19(15)22)25-14-6-4-13(20)5-7-14/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4601 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -6.06403	SlogP: 4.32317	Reactive groups: 1

Topological Properties
Globularity: 0.0422043	Sterimol/B1: 2.23513	Sterimol/B2: 2.63477	Sterimol/B3: 4.20155
Sterimol/B4: 7.34648	Sterimol/L: 18.2296

Surface and Volume Properties
Accessible surface: 601.549	Positive charged surface: 299.821	Negative charged surface: 301.728	Volume: 316.375
Hydrophobic surface: 502.472	Hydrophilic surface: 99.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.