MMsINC Database Search


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MMsINC code: MMs01430062

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C17H15NO6/c1-10(19)11-2-4-12(5-3-11)18-16(22)9-24-17(23)14-7-6-13(20)8-15(14)21/h2-8,20-21H,9H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4906 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -3.35141	SlogP: 2.0959	Reactive groups: 0

Topological Properties
Globularity: 0.0143397	Sterimol/B1: 2.55037	Sterimol/B2: 3.32816	Sterimol/B3: 3.79618
Sterimol/B4: 4.80754	Sterimol/L: 19.4431

Surface and Volume Properties
Accessible surface: 582.13	Positive charged surface: 346.933	Negative charged surface: 235.198	Volume: 294.375
Hydrophobic surface: 365.411	Hydrophilic surface: 216.719

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.