MMsINC Database Search


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MMsINC code: MMs01480500

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

Clc1ccccc1C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C17H15ClO5/c1-21-11-7-8-13(16(9-11)22-2)15(19)10-23-17(20)12-5-3-4-6-14(12)18/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.185 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.70091	SlogP: 3.3969	Reactive groups: 0

Topological Properties
Globularity: 0.00609815	Sterimol/B1: 2.37664	Sterimol/B2: 2.37761	Sterimol/B3: 3.04113
Sterimol/B4: 8.06874	Sterimol/L: 18.2764

Surface and Volume Properties
Accessible surface: 580.3	Positive charged surface: 360.6	Negative charged surface: 219.699	Volume: 300
Hydrophobic surface: 505.035	Hydrophilic surface: 75.265

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.