MMsINC Database Search


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MMsINC code: MMs02664299

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccc(NC(=O)c2ccccc2C)cc1C(OCC)=O

InChI:

InChI=1/C17H17NO4/c1-3-22-17(21)14-10-12(8-9-15(14)19)18-16(20)13-7-5-4-6-11(13)2/h4-10,19H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7744 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.17578	SlogP: 3.12962	Reactive groups: 0

Topological Properties
Globularity: 0.0347017	Sterimol/B1: 2.21145	Sterimol/B2: 2.44886	Sterimol/B3: 3.60146
Sterimol/B4: 9.51455	Sterimol/L: 14.7894

Surface and Volume Properties
Accessible surface: 564.096	Positive charged surface: 355.459	Negative charged surface: 208.637	Volume: 287
Hydrophobic surface: 440.342	Hydrophilic surface: 123.754

Pharmacophoric Properties
Hydrogen bond donors: 2	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.