MMsINC Database Search


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MMsINC code: MMs01410402

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1cc(ccc1OC)C)=O

InChI:

InChI=1/C17H16ClNO4/c1-11-6-7-15(22-2)14(8-11)19-16(20)10-23-17(21)12-4-3-5-13(18)9-12/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.74 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -5.02163	SlogP: 3.45252	Reactive groups: 0

Topological Properties
Globularity: 0.0170384	Sterimol/B1: 1.969	Sterimol/B2: 2.55059	Sterimol/B3: 3.66009
Sterimol/B4: 8.65913	Sterimol/L: 16.8798

Surface and Volume Properties
Accessible surface: 597.423	Positive charged surface: 347.764	Negative charged surface: 249.66	Volume: 304.75
Hydrophobic surface: 513.093	Hydrophilic surface: 84.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.