MMsINC Database Search


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MMsINC code: MMs02472623

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)cccc2

InChI:

InChI=1/C12H14N2O4/c15-5-9-10(16)11(17)12(18-9)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-17H,5H2/t9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2447 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.26318	SlogP: -0.2567	Reactive groups: 0

Topological Properties
Globularity: 0.0812605	Sterimol/B1: 3.13796	Sterimol/B2: 3.61541	Sterimol/B3: 3.97232
Sterimol/B4: 4.46806	Sterimol/L: 13.779

Surface and Volume Properties
Accessible surface: 450.739	Positive charged surface: 302.122	Negative charged surface: 148.617	Volume: 225.625
Hydrophobic surface: 282.032	Hydrophilic surface: 168.707

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02472624
NCID-ZINC05542410