MMsINC Database Search


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MMsINC code: MMs01686522

Type: Neutral
Formula: C₂₃H₁₉ClO₄

SMILES:

Clc1ccc(OCC(OCC(=O)c2ccc(cc2)-c2ccccc2)=O)cc1C

InChI:

InChI=1/C23H19ClO4/c1-16-13-20(11-12-21(16)24)27-15-23(26)28-14-22(25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.605 kcal/mol

Physical Properties
Molecular Weight: 394.854 g/mol	logS: -7.26382	SlogP: 5.12032	Reactive groups: 1

Topological Properties
Globularity: 0.00245164	Sterimol/B1: 2.37481	Sterimol/B2: 2.51187	Sterimol/B3: 2.63962
Sterimol/B4: 6.20547	Sterimol/L: 24.2241

Surface and Volume Properties
Accessible surface: 688.9	Positive charged surface: 334.458	Negative charged surface: 343.258	Volume: 369.375
Hydrophobic surface: 601.319	Hydrophilic surface: 87.581

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.