MMsINC Database Search


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MMsINC code: MMs02586219

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₂

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C16H12Cl2O2/c1-10-5-7-15(19)12(9-10)16(20)8-6-11-13(17)3-2-4-14(11)18/h2-9,19H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1063 kcal/mol

Physical Properties
Molecular Weight: 307.176 g/mol	logS: -5.54406	SlogP: 4.90352	Reactive groups: 1

Topological Properties
Globularity: 0.0436998	Sterimol/B1: 1.969	Sterimol/B2: 3.37772	Sterimol/B3: 4.47103
Sterimol/B4: 7.37413	Sterimol/L: 14.6049

Surface and Volume Properties
Accessible surface: 520.795	Positive charged surface: 235.89	Negative charged surface: 284.905	Volume: 274.75
Hydrophobic surface: 449.408	Hydrophilic surface: 71.387

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

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Ions/Tautomers related molecules: no related molecules available.