MMsINC Database Search


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MMsINC code: MMs01069207

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

o1nc(c2CCCCc12)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H18N2O4/c1-2-22-17(21)11-7-9-12(10-8-11)18-16(20)15-13-5-3-4-6-14(13)23-19-15/h7-10H,2-6H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5149 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.95189	SlogP: 2.98234	Reactive groups: 0

Topological Properties
Globularity: 0.0188673	Sterimol/B1: 2.74645	Sterimol/B2: 3.47953	Sterimol/B3: 3.79409
Sterimol/B4: 4.2181	Sterimol/L: 19.8606

Surface and Volume Properties
Accessible surface: 573.932	Positive charged surface: 383.202	Negative charged surface: 190.73	Volume: 294.375
Hydrophobic surface: 443.566	Hydrophilic surface: 130.366

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.