MMsINC Database Search


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MMsINC code: MMs00649911

Type: Neutral
Formula: C₂₂H₁₅ClO₅

SMILES:

Clc1ccccc1C(OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1)=O

InChI:

InChI=1/C22H15ClO5/c23-19-9-5-4-8-18(19)22(26)27-14-20(24)15-10-12-17(13-11-15)28-21(25)16-6-2-1-3-7-16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.392 kcal/mol

Physical Properties
Molecular Weight: 394.81 g/mol	logS: -6.71421	SlogP: 4.5989	Reactive groups: 0

Topological Properties
Globularity: 0.0204594	Sterimol/B1: 3.4862	Sterimol/B2: 3.4912	Sterimol/B3: 4.58547
Sterimol/B4: 4.72656	Sterimol/L: 22.8252

Surface and Volume Properties
Accessible surface: 669.426	Positive charged surface: 327.122	Negative charged surface: 342.303	Volume: 354.375
Hydrophobic surface: 573.134	Hydrophilic surface: 96.292

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.