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MMsINC code: MMs00795596

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)COc2cc(cc(c2)C)C)cc1OC

InChI:

InChI=1/C19H21NO6/c1-11-5-12(2)7-13(6-11)26-10-18(21)20-15-9-17(25-4)16(24-3)8-14(15)19(22)23/h5-9H,10H2,1-4H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.159 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -4.44969	SlogP: 3.03634	Reactive groups: 0

Topological Properties
Globularity: 0.0235468	Sterimol/B1: 2.54239	Sterimol/B2: 3.38336	Sterimol/B3: 3.91382
Sterimol/B4: 8.51809	Sterimol/L: 18.9391

Surface and Volume Properties
Accessible surface: 643.465	Positive charged surface: 459.003	Negative charged surface: 184.462	Volume: 335
Hydrophobic surface: 499.082	Hydrophilic surface: 144.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00795597
CHEMBRIDGE-ZINC04833420