MMsINC Database Search


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MMsINC code: MMs02297426

Type: Neutral
Formula: C₁₄H₁₇NO₇

SMILES:

O(C(=O)C)c1c(COC(=O)C)c(c[n+]([O-])c1C)COC(=O)C

InChI:

InChI=1/C14H17NO7/c1-8-14(22-11(4)18)13(7-21-10(3)17)12(5-15(8)19)6-20-9(2)16/h5H,6-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8418 kcal/mol

Physical Properties
Molecular Weight: 311.29 g/mol	logS: -1.90512	SlogP: 1.21272	Reactive groups: 0

Topological Properties
Globularity: 0.0674935	Sterimol/B1: 2.36624	Sterimol/B2: 3.08915	Sterimol/B3: 3.3749
Sterimol/B4: 9.97218	Sterimol/L: 14.8372

Surface and Volume Properties
Accessible surface: 549.974	Positive charged surface: 301.977	Negative charged surface: 247.997	Volume: 278.25
Hydrophobic surface: 398.896	Hydrophilic surface: 151.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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.