MMsINC Database Search


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MMsINC code: MMs03319399

Type: Neutral
Formula: C₂₃H₂₁ClO₂

SMILES:

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

InChI:

InChI=1/C23H21ClO2/c1-2-21(16-8-12-19(24)13-9-16)22(17-6-4-3-5-7-17)23(26)18-10-14-20(25)15-11-18/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)=93.9016 kcal/mol

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

Topological Properties
Globularity: 0.229056	Sterimol/B1: 3.32646	Sterimol/B2: 4.25069	Sterimol/B3: 5.82182
Sterimol/B4: 8.63636	Sterimol/L: 13.518

Surface and Volume Properties
Accessible surface: 620.987	Positive charged surface: 326.904	Negative charged surface: 294.083	Volume: 360.5
Hydrophobic surface: 534.731	Hydrophilic surface: 86.256

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.