MMsINC Database Search


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MMsINC code: MMs00311761

Type: Neutral
Formula: C₂₀H₁₄Cl₂O₂

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\C(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H14Cl2O2/c1-13-2-4-14(5-3-13)19(23)10-7-16-8-11-20(24-16)17-12-15(21)6-9-18(17)22/h2-12H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1517 kcal/mol

Physical Properties
Molecular Weight: 357.236 g/mol	logS: -8.05276	SlogP: 6.45792	Reactive groups: 1

Topological Properties
Globularity: 0.0240723	Sterimol/B1: 3.72071	Sterimol/B2: 3.73791	Sterimol/B3: 4.14881
Sterimol/B4: 7.70102	Sterimol/L: 17.0427

Surface and Volume Properties
Accessible surface: 619.585	Positive charged surface: 264.593	Negative charged surface: 354.992	Volume: 326
Hydrophobic surface: 581.987	Hydrophilic surface: 37.598

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.