MMsINC Database Search


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MMsINC code: MMs02251958

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₂

SMILES:

Clc1ccc(cc1)C(C(OCC=C)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H14Cl2O2/c1-2-11-21-17(20)16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h2-10,16H,1,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9163 kcal/mol

Physical Properties
Molecular Weight: 321.203 g/mol	logS: -5.43535	SlogP: 4.8545	Reactive groups: 0

Topological Properties
Globularity: 0.184813	Sterimol/B1: 3.06442	Sterimol/B2: 3.62784	Sterimol/B3: 4.13843
Sterimol/B4: 9.21794	Sterimol/L: 15.5292

Surface and Volume Properties
Accessible surface: 563.033	Positive charged surface: 245.585	Negative charged surface: 317.449	Volume: 292.25
Hydrophobic surface: 477.072	Hydrophilic surface: 85.961

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.