MMsINC Database Search


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MMsINC code: MMs01662170

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(c1ccccc1C(OCC(=O)NC(C)C)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6923 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.37631	SlogP: 3.1603	Reactive groups: 0

Topological Properties
Globularity: 0.0404923	Sterimol/B1: 2.55073	Sterimol/B2: 4.02056	Sterimol/B3: 4.75373
Sterimol/B4: 5.64917	Sterimol/L: 18.824

Surface and Volume Properties
Accessible surface: 604.404	Positive charged surface: 376.735	Negative charged surface: 227.669	Volume: 306.875
Hydrophobic surface: 481.538	Hydrophilic surface: 122.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.