MMsINC Database Search


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MMsINC code: MMs01365268

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

Oc1ccccc1C(OCC(=O)N1CCc2c1cccc2)=O

InChI:

InChI=1/C17H15NO4/c19-15-8-4-2-6-13(15)17(21)22-11-16(20)18-10-9-12-5-1-3-7-14(12)18/h1-8,19H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9431 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.47897	SlogP: 2.13827	Reactive groups: 0

Topological Properties
Globularity: 0.00861559	Sterimol/B1: 2.35962	Sterimol/B2: 2.48444	Sterimol/B3: 2.67183
Sterimol/B4: 6.63947	Sterimol/L: 16.662

Surface and Volume Properties
Accessible surface: 533.354	Positive charged surface: 320.972	Negative charged surface: 212.382	Volume: 276.125
Hydrophobic surface: 420.821	Hydrophilic surface: 112.533

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.