MMsINC Database Search


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MMsINC code: MMs02233812

Type: Neutral
Formula: C₁₇H₁₇NO₇

SMILES:

O1C(COC(=O)c2ccccc2)C(O)C(O)C1N1C=CC(O)=CC1=O

InChI:

InChI=1/C17H17NO7/c19-11-6-7-18(13(20)8-11)16-15(22)14(21)12(25-16)9-24-17(23)10-4-2-1-3-5-10/h1-8,12,14-16,19,21-22H,9H2/t12-,14-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.682 kcal/mol

Physical Properties
Molecular Weight: 347.323 g/mol	logS: -2.20163	SlogP: 0.0879	Reactive groups: 0

Topological Properties
Globularity: 0.0490932	Sterimol/B1: 3.56963	Sterimol/B2: 3.60779	Sterimol/B3: 3.79445
Sterimol/B4: 6.1563	Sterimol/L: 16.6524

Surface and Volume Properties
Accessible surface: 567.662	Positive charged surface: 340.852	Negative charged surface: 226.81	Volume: 300.5
Hydrophobic surface: 372.914	Hydrophilic surface: 194.748

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.