MMsINC Database Search


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MMsINC code: MMs03265504

Type: Neutral
Formula: C₁₃H₁₄N₂O₅

SMILES:

OC1c2n(c3c(C(=O)C(=O)C(C)C3=O)c2CO)CC1N

InChI:

InChI=1/C13H14N2O5/c1-4-10(17)9-7(13(20)11(4)18)5(3-16)8-12(19)6(14)2-15(8)9/h4,6,12,16,19H,2-3,14H2,1H3/t4-,6-,12-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1044 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -0.58389	SlogP: -0.4328	Reactive groups: 0

Topological Properties
Globularity: 0.112908	Sterimol/B1: 2.24405	Sterimol/B2: 3.46742	Sterimol/B3: 4.59775
Sterimol/B4: 6.5386	Sterimol/L: 11.9581

Surface and Volume Properties
Accessible surface: 463.89	Positive charged surface: 300.674	Negative charged surface: 163.216	Volume: 239
Hydrophobic surface: 177.084	Hydrophilic surface: 286.806

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03265506
PUBCHEM-ZINC05423871