MMsINC Database Search


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MMsINC code: MMs03690497

Type: Neutral
Formula: C₁₉H₁₇ClO₅

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)\C=C/c1ccc(OC)cc1OC

InChI:

InChI=1/C19H17ClO5/c1-23-16-8-6-13(18(11-16)24-2)7-9-19(22)25-12-17(21)14-4-3-5-15(20)10-14/h3-11H,12H2,1-2H3/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.52 kcal/mol

Physical Properties
Molecular Weight: 360.793 g/mol	logS: -5.20673	SlogP: 3.7965	Reactive groups: 0

Topological Properties
Globularity: 0.0688794	Sterimol/B1: 2.4406	Sterimol/B2: 2.92452	Sterimol/B3: 4.85008
Sterimol/B4: 8.95433	Sterimol/L: 17.1789

Surface and Volume Properties
Accessible surface: 634.419	Positive charged surface: 386.351	Negative charged surface: 248.069	Volume: 330.875
Hydrophobic surface: 559.41	Hydrophilic surface: 75.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.