MMsINC Database Search


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MMsINC code: MMs01247155

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(OCC(OC(C(=O)Nc2ccccc2)C)=O)cc1

InChI:

InChI=1/C17H16ClNO4/c1-12(17(21)19-14-5-3-2-4-6-14)23-16(20)11-22-15-9-7-13(18)8-10-15/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1772 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.90136	SlogP: 3.2892	Reactive groups: 1

Topological Properties
Globularity: 0.0228863	Sterimol/B1: 2.13471	Sterimol/B2: 2.48659	Sterimol/B3: 4.03627
Sterimol/B4: 7.08918	Sterimol/L: 20.3794

Surface and Volume Properties
Accessible surface: 604.886	Positive charged surface: 312.227	Negative charged surface: 292.659	Volume: 304.875
Hydrophobic surface: 501.73	Hydrophilic surface: 103.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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.