MMsINC Database Search


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MMsINC code: MMs02250788

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₂

SMILES:

Clc1ccc(cc1)C(O)(C#CC(O)(C)c1ccc(Cl)cc1)C

InChI:

InChI=1/C18H16Cl2O2/c1-17(21,13-3-7-15(19)8-4-13)11-12-18(2,22)14-5-9-16(20)10-6-14/h3-10,21-22H,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0413 kcal/mol

Physical Properties
Molecular Weight: 335.23 g/mol	logS: -5.7725	SlogP: 4.73501	Reactive groups: 0

Topological Properties
Globularity: 0.174824	Sterimol/B1: 2.375	Sterimol/B2: 3.65075	Sterimol/B3: 4.44941
Sterimol/B4: 8.19867	Sterimol/L: 13.8245

Surface and Volume Properties
Accessible surface: 589.783	Positive charged surface: 256.797	Negative charged surface: 332.986	Volume: 309.875
Hydrophobic surface: 479.142	Hydrophilic surface: 110.641

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

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Ions/Tautomers related molecules: no related molecules available.