MMsINC Database Search


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MMsINC code: MMs02319569

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

OC(C(O)C(O)C(O)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H16N2O4/c1-6(15)9(16)10(17)11(18)12-13-7-4-2-3-5-8(7)14-12/h2-6,9-11,15-18H,1H3,(H,13,14)/t6-,9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.477 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.12701	SlogP: -0.2056	Reactive groups: 0

Topological Properties
Globularity: 0.07292	Sterimol/B1: 3.51653	Sterimol/B2: 3.90395	Sterimol/B3: 3.90512
Sterimol/B4: 4.26057	Sterimol/L: 15.2263

Surface and Volume Properties
Accessible surface: 461.528	Positive charged surface: 297.102	Negative charged surface: 164.426	Volume: 231.75
Hydrophobic surface: 280.971	Hydrophilic surface: 180.557

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