MMsINC Database Search


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MMsINC code: MMs02222302

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)(CO)C

InChI:

InChI=1/C14H16N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,11,15-17H,6-7H2,1H3,(H,18,19)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7904 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -1.87258	SlogP: 1.28577	Reactive groups: 0

Topological Properties
Globularity: 0.108693	Sterimol/B1: 2.08963	Sterimol/B2: 3.35951	Sterimol/B3: 4.78756
Sterimol/B4: 6.74584	Sterimol/L: 12.4225

Surface and Volume Properties
Accessible surface: 464.263	Positive charged surface: 291.086	Negative charged surface: 167.693	Volume: 243.25
Hydrophobic surface: 283.311	Hydrophilic surface: 180.952

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.