MMsINC Database Search


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MMsINC code: MMs00787220

Type: Neutral
Formula: C₂₃H₂₁ClO₅

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccc(OC)cc2)cc1OC(=O)C1CCCCC1

InChI:

InChI=1/C23H21ClO5/c1-27-16-9-7-14(8-10-16)17-12-22(25)28-20-13-21(19(24)11-18(17)20)29-23(26)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.66 kcal/mol

Physical Properties
Molecular Weight: 412.869 g/mol	logS: -7.53384	SlogP: 5.00229	Reactive groups: 0

Topological Properties
Globularity: 0.0482854	Sterimol/B1: 2.23818	Sterimol/B2: 3.13601	Sterimol/B3: 4.25754
Sterimol/B4: 10.3403	Sterimol/L: 18.4349

Surface and Volume Properties
Accessible surface: 668.399	Positive charged surface: 418.653	Negative charged surface: 249.746	Volume: 378.75
Hydrophobic surface: 566.06	Hydrophilic surface: 102.339

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.