MMsINC Database Search


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MMsINC code: MMs02604516

Type: Neutral
Formula: C₂₀H₁₇ClO₅

SMILES:

Clc1cc2c(OC(=C(OC(=O)C3CCCCC3)C2=O)c2occc2)cc1

InChI:

InChI=1/C20H17ClO5/c21-13-8-9-15-14(11-13)17(22)19(18(25-15)16-7-4-10-24-16)26-20(23)12-5-2-1-3-6-12/h4,7-12H,1-3,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.136 kcal/mol

Physical Properties
Molecular Weight: 372.804 g/mol	logS: -7.27106	SlogP: 5.0004	Reactive groups: 1

Topological Properties
Globularity: 0.0468671	Sterimol/B1: 2.52866	Sterimol/B2: 3.12958	Sterimol/B3: 3.4333
Sterimol/B4: 9.01702	Sterimol/L: 16.843

Surface and Volume Properties
Accessible surface: 582.394	Positive charged surface: 318.432	Negative charged surface: 263.963	Volume: 330.75
Hydrophobic surface: 523.005	Hydrophilic surface: 59.389

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.