MMsINC Database Search


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MMsINC code: MMs00624951

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₂

SMILES:

Clc1ccccc1C(O)(C#CC(O)(C)C)c1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9385 kcal/mol

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

Topological Properties
Globularity: 0.200751	Sterimol/B1: 3.75212	Sterimol/B2: 4.41782	Sterimol/B3: 4.58203
Sterimol/B4: 8.38732	Sterimol/L: 12.1919

Surface and Volume Properties
Accessible surface: 554.587	Positive charged surface: 281.696	Negative charged surface: 272.892	Volume: 307.75
Hydrophobic surface: 445.518	Hydrophilic surface: 109.069

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.