MMsINC Database Search


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MMsINC code: MMs00383130

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(c1ccc(NC(=O)C(=O)NCCCO)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0792 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.54148	SlogP: 1.916	Reactive groups: 0

Topological Properties
Globularity: 0.0300845	Sterimol/B1: 2.097	Sterimol/B2: 2.79427	Sterimol/B3: 4.27069
Sterimol/B4: 5.87458	Sterimol/L: 21.1316

Surface and Volume Properties
Accessible surface: 590.214	Positive charged surface: 377.434	Negative charged surface: 212.78	Volume: 299.375
Hydrophobic surface: 439.894	Hydrophilic surface: 150.32

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.