MMsINC Database Search


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MMsINC code: MMs00623791

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₂

SMILES:

Clc1cc(ccc1)C(O)(C#CC(O)(C)C)c1ccc(Cl)cc1

InChI:

InChI=1/C18H16Cl2O2/c1-17(2,21)10-11-18(22,13-6-8-15(19)9-7-13)14-4-3-5-16(20)12-14/h3-9,12,21-22H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6872 kcal/mol

Physical Properties
Molecular Weight: 335.23 g/mol	logS: -5.7725	SlogP: 4.31511	Reactive groups: 0

Topological Properties
Globularity: 0.250936	Sterimol/B1: 3.69397	Sterimol/B2: 4.84699	Sterimol/B3: 5.57666
Sterimol/B4: 7.93851	Sterimol/L: 12.0964

Surface and Volume Properties
Accessible surface: 582.885	Positive charged surface: 270.565	Negative charged surface: 312.32	Volume: 309.5
Hydrophobic surface: 472.618	Hydrophilic surface: 110.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.