MMsINC Database Search


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MMsINC code: MMs00697297

Type: Neutral
Formula: C₂₃H₁₄Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1C(Oc1cc2OC=C(c3ccccc3OC)C(=O)c2cc1)=O

InChI:

InChI=1/C23H14Cl2O5/c1-28-20-5-3-2-4-15(20)18-12-29-21-11-14(7-9-17(21)22(18)26)30-23(27)16-8-6-13(24)10-19(16)25/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.756 kcal/mol

Physical Properties
Molecular Weight: 441.266 g/mol	logS: -7.8923	SlogP: 5.8374	Reactive groups: 1

Topological Properties
Globularity: 0.0388657	Sterimol/B1: 2.44026	Sterimol/B2: 3.54166	Sterimol/B3: 4.15722
Sterimol/B4: 7.40235	Sterimol/L: 21.7236

Surface and Volume Properties
Accessible surface: 683.689	Positive charged surface: 330.533	Negative charged surface: 353.156	Volume: 375.25
Hydrophobic surface: 630.384	Hydrophilic surface: 53.305

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.