MMsINC Database Search


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MMsINC code: MMs00851651

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

o1nc(c2CCCCCc12)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H18N2O4/c1-22-17(21)11-7-5-6-9-13(11)18-16(20)15-12-8-3-2-4-10-14(12)23-19-15/h5-7,9H,2-4,8,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.267 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.1399	SlogP: 2.98234	Reactive groups: 0

Topological Properties
Globularity: 0.0436805	Sterimol/B1: 1.969	Sterimol/B2: 3.15296	Sterimol/B3: 3.59533
Sterimol/B4: 8.78806	Sterimol/L: 15.2338

Surface and Volume Properties
Accessible surface: 548.753	Positive charged surface: 380.87	Negative charged surface: 167.884	Volume: 292
Hydrophobic surface: 461.502	Hydrophilic surface: 87.251

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.