MMsINC Database Search


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MMsINC code: MMs01441003

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C18H19NO5/c1-22-14-9-7-13(8-10-14)11-18(21)24-12-17(20)19-15-5-3-4-6-16(15)23-2/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.776 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.92527	SlogP: 2.42817	Reactive groups: 1

Topological Properties
Globularity: 0.0242975	Sterimol/B1: 3.29191	Sterimol/B2: 3.73768	Sterimol/B3: 3.79666
Sterimol/B4: 6.1427	Sterimol/L: 20.2112

Surface and Volume Properties
Accessible surface: 622.494	Positive charged surface: 441.356	Negative charged surface: 181.139	Volume: 314.5
Hydrophobic surface: 524.874	Hydrophilic surface: 97.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.