MMsINC Database Search


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MMsINC code: MMs00123901

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₃

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C(\C#N)/C(OCC)=O

InChI:

InChI=1/C16H11Cl2NO3/c1-2-21-16(20)10(9-19)7-12-4-6-15(22-12)13-8-11(17)3-5-14(13)18/h3-8H,2H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7331 kcal/mol

Physical Properties
Molecular Weight: 336.174 g/mol	logS: -6.60193	SlogP: 4.72348	Reactive groups: 0

Topological Properties
Globularity: 0.0315993	Sterimol/B1: 3.51645	Sterimol/B2: 3.92167	Sterimol/B3: 4.00332
Sterimol/B4: 6.96626	Sterimol/L: 16.5938

Surface and Volume Properties
Accessible surface: 566.865	Positive charged surface: 269.036	Negative charged surface: 297.828	Volume: 291.875
Hydrophobic surface: 449.562	Hydrophilic surface: 117.303

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.