MMsINC Database Search


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MMsINC code: MMs01051729

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

o1cccc1-c1onc(c1)COCC(=O)Nc1ccccc1CC

InChI:

InChI=1/C18H18N2O4/c1-2-13-6-3-4-7-15(13)19-18(21)12-22-11-14-10-17(24-20-14)16-8-5-9-23-16/h3-10H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3456 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.9351	SlogP: 3.91867	Reactive groups: 0

Topological Properties
Globularity: 0.0172963	Sterimol/B1: 2.71592	Sterimol/B2: 3.06121	Sterimol/B3: 3.38817
Sterimol/B4: 6.94194	Sterimol/L: 18.5475

Surface and Volume Properties
Accessible surface: 609.363	Positive charged surface: 354.966	Negative charged surface: 254.398	Volume: 311.375
Hydrophobic surface: 511.017	Hydrophilic surface: 98.346

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.