MMsINC Database Search


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MMsINC code: MMs01268921

Type: Neutral
Formula: C₁₅H₁₅NO₆

SMILES:

o1c(ccc1COC(=O)c1cccnc1OCC)C(OC)=O

InChI:

InChI=1/C15H15NO6/c1-3-20-13-11(5-4-8-16-13)14(17)21-9-10-6-7-12(22-10)15(18)19-2/h4-8H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7444 kcal/mol

Physical Properties
Molecular Weight: 305.286 g/mol	logS: -3.25144	SlogP: 2.4833	Reactive groups: 0

Topological Properties
Globularity: 0.075667	Sterimol/B1: 2.07637	Sterimol/B2: 3.74568	Sterimol/B3: 5.29383
Sterimol/B4: 7.76814	Sterimol/L: 17.6139

Surface and Volume Properties
Accessible surface: 585.476	Positive charged surface: 413.998	Negative charged surface: 171.477	Volume: 279.625
Hydrophobic surface: 449.76	Hydrophilic surface: 135.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.