MMsINC Database Search


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MMsINC code: MMs02485970

Type: Neutral
Formula: C₁₅H₁₅NO₆

SMILES:

O1CC(O)C2OC(=O)C(O)(Cc3c4c([nH]c3)cccc4)C12O

InChI:

InChI=1/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.364 kcal/mol

Physical Properties
Molecular Weight: 305.286 g/mol	logS: -2.00664	SlogP: -0.55343	Reactive groups: 0

Topological Properties
Globularity: 0.0785787	Sterimol/B1: 2.55217	Sterimol/B2: 3.30131	Sterimol/B3: 3.63883
Sterimol/B4: 6.99313	Sterimol/L: 13.7257

Surface and Volume Properties
Accessible surface: 472.45	Positive charged surface: 293.457	Negative charged surface: 176.197	Volume: 261.625
Hydrophobic surface: 272.827	Hydrophilic surface: 199.623

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.