MMsINC Database Search


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MMsINC code: MMs02250831

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C(=O)c1c(CCC(O)=O)c([nH]c1C)C(OCC)=O)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.76 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.06577	SlogP: 3.14039	Reactive groups: 0

Topological Properties
Globularity: 0.117053	Sterimol/B1: 2.88112	Sterimol/B2: 3.66813	Sterimol/B3: 5.7897
Sterimol/B4: 8.94545	Sterimol/L: 17.8046

Surface and Volume Properties
Accessible surface: 655.574	Positive charged surface: 401.797	Negative charged surface: 253.777	Volume: 338.375
Hydrophobic surface: 442.783	Hydrophilic surface: 212.791

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02250832
NCID-ZINC01596871