MMsINC Database Search


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MMsINC code: MMs00311764

Type: Neutral
Formula: C₂₀H₁₄Cl₂O₃

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H14Cl2O3/c1-24-14-7-5-13(6-8-14)18(23)11-9-15-10-12-19(25-15)16-3-2-4-17(21)20(16)22/h2-12H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1142 kcal/mol

Physical Properties
Molecular Weight: 373.235 g/mol	logS: -7.62922	SlogP: 6.1581	Reactive groups: 1

Topological Properties
Globularity: 0.0241688	Sterimol/B1: 2.2237	Sterimol/B2: 3.39179	Sterimol/B3: 3.77838
Sterimol/B4: 8.41672	Sterimol/L: 17.6722

Surface and Volume Properties
Accessible surface: 631.833	Positive charged surface: 308.612	Negative charged surface: 323.221	Volume: 331.875
Hydrophobic surface: 584.279	Hydrophilic surface: 47.554

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

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Ions/Tautomers related molecules: no related molecules available.