MMsINC Database Search


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MMsINC code: MMs01853541

Type: Neutral
Formula: C₂₂H₂₀Cl₂O

SMILES:

Clc1ccc(cc1)C(O)(CCCc1ccccc1)c1ccc(Cl)cc1

InChI:

InChI=1/C22H20Cl2O/c23-20-12-8-18(9-13-20)22(25,19-10-14-21(24)15-11-19)16-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-15,25H,4,7,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6964 kcal/mol

Physical Properties
Molecular Weight: 371.307 g/mol	logS: -6.93874	SlogP: 6.56367	Reactive groups: 0

Topological Properties
Globularity: 0.133612	Sterimol/B1: 3.39387	Sterimol/B2: 3.9187	Sterimol/B3: 4.29821
Sterimol/B4: 7.79766	Sterimol/L: 17.4746

Surface and Volume Properties
Accessible surface: 628.899	Positive charged surface: 286.139	Negative charged surface: 342.76	Volume: 354.5
Hydrophobic surface: 602.29	Hydrophilic surface: 26.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.