MMsINC Database Search


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MMsINC code: MMs01552675

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(C(OCC(=O)NCc2cc(OC)ccc2)=O)c(O)cc1

InChI:

InChI=1/C17H16ClNO5/c1-23-13-4-2-3-11(7-13)9-19-16(21)10-24-17(22)14-8-12(18)5-6-15(14)20/h2-8,20H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2184 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.1298	SlogP: 2.7938	Reactive groups: 0

Topological Properties
Globularity: 0.0368185	Sterimol/B1: 2.33146	Sterimol/B2: 3.08964	Sterimol/B3: 5.26246
Sterimol/B4: 6.27072	Sterimol/L: 19.6481

Surface and Volume Properties
Accessible surface: 619.089	Positive charged surface: 367.391	Negative charged surface: 251.698	Volume: 309.875
Hydrophobic surface: 476.691	Hydrophilic surface: 142.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.