MMsINC Database Search


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MMsINC code: MMs01748348

Type: Neutral
Formula: C₁₇H₁₉ClO₅

SMILES:

Clc1cc2c(OC(=O)C(CCC(OCC)=O)=C2C)cc1OCC

InChI:

InChI=1/C17H19ClO5/c1-4-21-15-9-14-12(8-13(15)18)10(3)11(17(20)23-14)6-7-16(19)22-5-2/h8-9H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9254 kcal/mol

Physical Properties
Molecular Weight: 338.787 g/mol	logS: -4.72209	SlogP: 3.7745	Reactive groups: 1

Topological Properties
Globularity: 0.0393719	Sterimol/B1: 2.92237	Sterimol/B2: 3.14972	Sterimol/B3: 4.22087
Sterimol/B4: 6.09997	Sterimol/L: 19.6493

Surface and Volume Properties
Accessible surface: 596.505	Positive charged surface: 352.243	Negative charged surface: 244.262	Volume: 310.25
Hydrophobic surface: 454.93	Hydrophilic surface: 141.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.