MMsINC Database Search


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MMsINC code: MMs01440822

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C19H21NO6/c1-23-14-6-4-13(5-7-14)10-19(22)26-12-18(21)20-16-9-8-15(24-2)11-17(16)25-3/h4-9,11H,10,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.838 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.97565	SlogP: 2.43677	Reactive groups: 1

Topological Properties
Globularity: 0.0226053	Sterimol/B1: 3.09724	Sterimol/B2: 4.02794	Sterimol/B3: 4.88177
Sterimol/B4: 5.24865	Sterimol/L: 22.0537

Surface and Volume Properties
Accessible surface: 667.403	Positive charged surface: 499.994	Negative charged surface: 167.409	Volume: 339.5
Hydrophobic surface: 563.264	Hydrophilic surface: 104.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.