MMsINC Database Search


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MMsINC code: MMs03613596

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

Oc1cccnc1C(=O)\C(=C(/OCC)\O)\C(OCC)=O

InChI:

InChI=1/C13H15NO6/c1-3-19-12(17)9(13(18)20-4-2)11(16)10-8(15)6-5-7-14-10/h5-7,15,17H,3-4H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3524 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -1.55152	SlogP: 1.3391	Reactive groups: 1

Topological Properties
Globularity: 0.146485	Sterimol/B1: 3.79637	Sterimol/B2: 4.28684	Sterimol/B3: 4.57848
Sterimol/B4: 6.05925	Sterimol/L: 13.9216

Surface and Volume Properties
Accessible surface: 518.625	Positive charged surface: 365.046	Negative charged surface: 153.579	Volume: 255.25
Hydrophobic surface: 342.225	Hydrophilic surface: 176.4

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.