MMsINC Database Search


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MMsINC code: MMs00997715

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)CN1C(=O)C2C(C3CC2CC3)C1=O

InChI:

InChI=1/C17H17NO4/c19-16-14-10-2-3-11(6-10)15(14)17(20)18(16)7-9-1-4-12-13(5-9)22-8-21-12/h1,4-5,10-11,14-15H,2-3,6-8H2/t10-,11+,14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3934 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.42523	SlogP: 2.2128	Reactive groups: 0

Topological Properties
Globularity: 0.200037	Sterimol/B1: 3.02358	Sterimol/B2: 3.1936	Sterimol/B3: 5.48066
Sterimol/B4: 5.48485	Sterimol/L: 13.3763

Surface and Volume Properties
Accessible surface: 472.472	Positive charged surface: 332.358	Negative charged surface: 140.115	Volume: 272.125
Hydrophobic surface: 346.073	Hydrophilic surface: 126.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.