MMsINC Database Search


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MMsINC code: MMs02639431

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CC)c1ccc(cc1)C(N)CC(OC)=O

InChI:

InChI=1/C12H17NO3/c1-3-16-10-6-4-9(5-7-10)11(13)8-12(14)15-2/h4-7,11H,3,8,13H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1693 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.71748	SlogP: 1.7437	Reactive groups: 1

Topological Properties
Globularity: 0.0525896	Sterimol/B1: 2.7998	Sterimol/B2: 2.98421	Sterimol/B3: 4.3384
Sterimol/B4: 4.42141	Sterimol/L: 16.3148

Surface and Volume Properties
Accessible surface: 473.728	Positive charged surface: 339.324	Negative charged surface: 134.404	Volume: 224.375
Hydrophobic surface: 363.155	Hydrophilic surface: 110.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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.