MMsINC Database Search


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MMsINC code: MMs00793737

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)COc2cc(ccc2)CC)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.721 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -4.49099	SlogP: 2.98187	Reactive groups: 0

Topological Properties
Globularity: 0.0193272	Sterimol/B1: 2.87476	Sterimol/B2: 3.44109	Sterimol/B3: 4.48933
Sterimol/B4: 7.45493	Sterimol/L: 19.4737

Surface and Volume Properties
Accessible surface: 647.991	Positive charged surface: 460.361	Negative charged surface: 187.63	Volume: 335
Hydrophobic surface: 478.428	Hydrophilic surface: 169.563

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

MMs00793738
CHEMBRIDGE-ZINC04823770