MMsINC Database Search


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MMsINC code: MMs03091921

Type: Neutral
Formula: C₁₄H₁₅NO₆

SMILES:

O1c2c(OC1)cc1C3C(NC(=O)c1c2)C(O)C(O)CC3O

InChI:

InChI=1/C14H15NO6/c16-7-3-8(17)13(18)12-11(7)5-1-9-10(21-4-20-9)2-6(5)14(19)15-12/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/t7-,8+,11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.497 kcal/mol

Physical Properties
Molecular Weight: 293.275 g/mol	logS: -1.28753	SlogP: -0.9027	Reactive groups: 0

Topological Properties
Globularity: 0.073556	Sterimol/B1: 2.75336	Sterimol/B2: 3.18575	Sterimol/B3: 3.79857
Sterimol/B4: 6.36476	Sterimol/L: 13.5647

Surface and Volume Properties
Accessible surface: 453.919	Positive charged surface: 321.248	Negative charged surface: 132.671	Volume: 243.875
Hydrophobic surface: 227.614	Hydrophilic surface: 226.305

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.