MMsINC Database Search


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MMsINC code: MMs00267052

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

o1cccc1C(=O)N\C(=C/c1ccccc1)\C(=O)NCCCO

InChI:

InChI=1/C17H18N2O4/c20-10-5-9-18-16(21)14(12-13-6-2-1-3-7-13)19-17(22)15-8-4-11-23-15/h1-4,6-8,11-12,20H,5,9-10H2,(H,18,21)(H,19,22)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9514 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.79365	SlogP: 1.5491	Reactive groups: 0

Topological Properties
Globularity: 0.0303678	Sterimol/B1: 2.64728	Sterimol/B2: 3.20738	Sterimol/B3: 3.35887
Sterimol/B4: 9.73717	Sterimol/L: 16.5138

Surface and Volume Properties
Accessible surface: 583.371	Positive charged surface: 343.479	Negative charged surface: 239.892	Volume: 299
Hydrophobic surface: 455.281	Hydrophilic surface: 128.09

Pharmacophoric Properties
Hydrogen bond donors: 3	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.