MMsINC Database Search


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MMsINC code: MMs01767964

Type: Neutral
Formula: C₂₃H₁₅ClO₄

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OC(=O)c1ccccc1)cc2

InChI:

InChI=1/C23H15ClO4/c1-14-21(15-7-9-17(24)10-8-15)22(25)19-12-11-18(13-20(19)27-14)28-23(26)16-5-3-2-4-6-16/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.858 kcal/mol

Physical Properties
Molecular Weight: 390.822 g/mol	logS: -7.41379	SlogP: 5.5655	Reactive groups: 1

Topological Properties
Globularity: 0.0348633	Sterimol/B1: 2.21527	Sterimol/B2: 2.33031	Sterimol/B3: 4.37488
Sterimol/B4: 6.74403	Sterimol/L: 21.6729

Surface and Volume Properties
Accessible surface: 653.678	Positive charged surface: 309.373	Negative charged surface: 344.305	Volume: 354.875
Hydrophobic surface: 589.639	Hydrophilic surface: 64.039

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.