MMsINC Database Search


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MMsINC code: MMs01624559

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1ccc(cc1)C#N)=O)C

InChI:

InChI=1/C16H11Cl2NO3/c1-10(21-15-7-4-12(17)8-14(15)18)16(20)22-13-5-2-11(9-19)3-6-13/h2-8,10H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1637 kcal/mol

Physical Properties
Molecular Weight: 336.174 g/mol	logS: -5.72248	SlogP: 4.23798	Reactive groups: 0

Topological Properties
Globularity: 0.0726672	Sterimol/B1: 2.1921	Sterimol/B2: 3.62805	Sterimol/B3: 4.41018
Sterimol/B4: 6.34715	Sterimol/L: 19.1933

Surface and Volume Properties
Accessible surface: 566.913	Positive charged surface: 235.253	Negative charged surface: 331.66	Volume: 288.875
Hydrophobic surface: 436.833	Hydrophilic surface: 130.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.