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MMsINC code: MMs00089442

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1CCOc2c1cc(NC(C(OCC)=O)c1ccccc1)cc2

InChI:

InChI=1/C18H19NO4/c1-2-21-18(20)17(13-6-4-3-5-7-13)19-14-8-9-15-16(12-14)23-11-10-22-15/h3-9,12,17,19H,2,10-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.107 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.93422	SlogP: 3.2696	Reactive groups: 0

Topological Properties
Globularity: 0.08456	Sterimol/B1: 2.37444	Sterimol/B2: 3.1296	Sterimol/B3: 3.93624
Sterimol/B4: 8.82622	Sterimol/L: 15.2613

Surface and Volume Properties
Accessible surface: 582.325	Positive charged surface: 388.412	Negative charged surface: 193.913	Volume: 304.25
Hydrophobic surface: 508.324	Hydrophilic surface: 74.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.