MMsINC Database Search


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MMsINC code: MMs01430065

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)c2ccc(O)cc2O)cc1

InChI:

InChI=1/C17H17NO6/c1-2-23-13-6-3-11(4-7-13)18-16(21)10-24-17(22)14-8-5-12(19)9-15(14)20/h3-9,19-20H,2,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3284 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.41673	SlogP: 2.292	Reactive groups: 0

Topological Properties
Globularity: 0.0125895	Sterimol/B1: 2.73754	Sterimol/B2: 3.10489	Sterimol/B3: 3.35563
Sterimol/B4: 5.30837	Sterimol/L: 20.4597

Surface and Volume Properties
Accessible surface: 609.981	Positive charged surface: 392.932	Negative charged surface: 217.049	Volume: 301.625
Hydrophobic surface: 404.933	Hydrophilic surface: 205.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.