MMsINC Database Search


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MMsINC code: MMs02314223

Type: Neutral
Formula: C₂₂H₂₁ClO₃

SMILES:

Clc1cc(Cc2cc(ccc2O)C)c(O)c(c1)Cc1cc(ccc1O)C

InChI:

InChI=1/C22H21ClO3/c1-13-3-5-20(24)15(7-13)9-17-11-19(23)12-18(22(17)26)10-16-8-14(2)4-6-21(16)25/h3-8,11-12,24-26H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.546 kcal/mol

Physical Properties
Molecular Weight: 368.86 g/mol	logS: -5.58702	SlogP: 5.25518	Reactive groups: 0

Topological Properties
Globularity: 0.0793743	Sterimol/B1: 3.7859	Sterimol/B2: 3.92829	Sterimol/B3: 5.24995
Sterimol/B4: 6.37141	Sterimol/L: 16.7149

Surface and Volume Properties
Accessible surface: 618.783	Positive charged surface: 363	Negative charged surface: 255.783	Volume: 355.875
Hydrophobic surface: 547.294	Hydrophilic surface: 71.489

Pharmacophoric Properties
Hydrogen bond donors: 3	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.