MMsINC Database Search


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MMsINC code: MMs03039821

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccc(C(N)CC(O)=O)c(C)c1C

InChI:

InChI=1/C12H17NO3/c1-7-8(2)11(16-3)5-4-9(7)10(13)6-12(14)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4507 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.61233	SlogP: 1.88204	Reactive groups: 0

Topological Properties
Globularity: 0.0725609	Sterimol/B1: 2.37769	Sterimol/B2: 2.73655	Sterimol/B3: 3.68332
Sterimol/B4: 6.10014	Sterimol/L: 14.1277

Surface and Volume Properties
Accessible surface: 436.891	Positive charged surface: 301.734	Negative charged surface: 135.156	Volume: 222.75
Hydrophobic surface: 301.095	Hydrophilic surface: 135.796

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.