MMsINC Database Search


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MMsINC code: MMs00073266

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C(=O)c1cnc2c(cccc2)c1NCC(O)C)CC

InChI:

InChI=1/C15H18N2O3/c1-3-20-15(19)12-9-16-13-7-5-4-6-11(13)14(12)17-8-10(2)18/h4-7,9-10,18H,3,8H2,1-2H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.516 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.60349	SlogP: 2.2042	Reactive groups: 0

Topological Properties
Globularity: 0.0606371	Sterimol/B1: 2.93751	Sterimol/B2: 3.09606	Sterimol/B3: 4.5884
Sterimol/B4: 7.83033	Sterimol/L: 14.5083

Surface and Volume Properties
Accessible surface: 525.591	Positive charged surface: 375.363	Negative charged surface: 145.733	Volume: 269
Hydrophobic surface: 382.616	Hydrophilic surface: 142.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.