MMsINC Database Search


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MMsINC code: MMs03403454

Type: Neutral
Formula: C₁₂H₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1O\C=C\C(OCC#C)=O

InChI:

InChI=1/C12H8Cl2O3/c1-2-6-17-12(15)5-7-16-11-4-3-9(13)8-10(11)14/h1,3-5,7-8H,6H2/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2936 kcal/mol

Physical Properties
Molecular Weight: 271.099 g/mol	logS: -4.4117	SlogP: 3.06231	Reactive groups: 0

Topological Properties
Globularity: 0.0042263	Sterimol/B1: 2.32739	Sterimol/B2: 2.42172	Sterimol/B3: 4.52678
Sterimol/B4: 4.55248	Sterimol/L: 17.8631

Surface and Volume Properties
Accessible surface: 500.186	Positive charged surface: 165.267	Negative charged surface: 334.92	Volume: 231
Hydrophobic surface: 424.162	Hydrophilic surface: 76.024

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

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Ions/Tautomers related molecules: no related molecules available.