MMsINC Database Search


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MMsINC code: MMs00868896

Type: Neutral
Formula: C₂₂H₂₃ClO₃

SMILES:

Clc1ccc(cc1)COc1cc2OC(=O)C(CCC(C)C)=C(c2cc1)C

InChI:

InChI=1/C22H23ClO3/c1-14(2)4-10-20-15(3)19-11-9-18(12-21(19)26-22(20)24)25-13-16-5-7-17(23)8-6-16/h5-9,11-12,14H,4,10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4969 kcal/mol

Physical Properties
Molecular Weight: 370.876 g/mol	logS: -7.7318	SlogP: 6.3141	Reactive groups: 0

Topological Properties
Globularity: 0.0402707	Sterimol/B1: 2.14529	Sterimol/B2: 3.38248	Sterimol/B3: 3.81394
Sterimol/B4: 6.20094	Sterimol/L: 21.8275

Surface and Volume Properties
Accessible surface: 662.653	Positive charged surface: 352.166	Negative charged surface: 310.487	Volume: 360.25
Hydrophobic surface: 557.72	Hydrophilic surface: 104.933

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.