MMsINC Database Search


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MMsINC code: MMs03741230

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

Oc1cc(CC(NC)C(O)=O)c(NCO)cc1O

InChI:

InChI=1/C11H16N2O5/c1-12-8(11(17)18)2-6-3-9(15)10(16)4-7(6)13-5-14/h3-4,8,12-16H,2,5H2,1H3,(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6424 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: 0.24179	SlogP: -0.32543	Reactive groups: 0

Topological Properties
Globularity: 0.214184	Sterimol/B1: 2.01222	Sterimol/B2: 3.96516	Sterimol/B3: 5.4284
Sterimol/B4: 6.59195	Sterimol/L: 11.9813

Surface and Volume Properties
Accessible surface: 465.376	Positive charged surface: 337.713	Negative charged surface: 127.662	Volume: 228.75
Hydrophobic surface: 200.542	Hydrophilic surface: 264.834

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.