MMsINC Database Search


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MMsINC code: MMs03319398

Type: Neutral
Formula: C₂₃H₂₁ClO₂

SMILES:

Clc1ccc(cc1)C(C(C(=O)c1ccccc1)c1ccc(O)cc1)CC

InChI:

InChI=1/C23H21ClO2/c1-2-21(16-8-12-19(24)13-9-16)22(17-10-14-20(25)15-11-17)23(26)18-6-4-3-5-7-18/h3-15,21-22,25H,2H2,1H3/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6775 kcal/mol

Physical Properties
Molecular Weight: 364.872 g/mol	logS: -6.62587	SlogP: 6.2059	Reactive groups: 0

Topological Properties
Globularity: 0.225742	Sterimol/B1: 2.28766	Sterimol/B2: 3.41605	Sterimol/B3: 4.14626
Sterimol/B4: 11.0899	Sterimol/L: 15.8917

Surface and Volume Properties
Accessible surface: 622.994	Positive charged surface: 324.882	Negative charged surface: 298.111	Volume: 359.25
Hydrophobic surface: 536.817	Hydrophilic surface: 86.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.