MMsINC Database Search


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MMsINC code: MMs03374415

Type: Neutral
Formula: C₂₄H₂₃ClO₃

SMILES:

Clc1cc(ccc1)C(C(C)C)C(OCc1cc(Oc2ccccc2)ccc1)=O

InChI:

InChI=1/C24H23ClO3/c1-17(2)23(19-9-7-10-20(25)15-19)24(26)27-16-18-8-6-13-22(14-18)28-21-11-4-3-5-12-21/h3-15,17,23H,16H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.026 kcal/mol

Physical Properties
Molecular Weight: 394.898 g/mol	logS: -7.34519	SlogP: 6.8817	Reactive groups: 0

Topological Properties
Globularity: 0.056766	Sterimol/B1: 2.41606	Sterimol/B2: 3.97346	Sterimol/B3: 5.50953
Sterimol/B4: 6.89167	Sterimol/L: 20.3616

Surface and Volume Properties
Accessible surface: 691.354	Positive charged surface: 379.247	Negative charged surface: 312.107	Volume: 385.875
Hydrophobic surface: 627.053	Hydrophilic surface: 64.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.