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MMsINC code: MMs00288212

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCC)c1ccc(cc1)C(N)(C(O)=O)C

InChI:

InChI=1/C12H17NO3/c1-3-8-16-10-6-4-9(5-7-10)12(2,13)11(14)15/h4-7H,3,8,13H2,1-2H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3671 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.95221	SlogP: 2.0454	Reactive groups: 0

Topological Properties
Globularity: 0.0595824	Sterimol/B1: 3.09014	Sterimol/B2: 3.49584	Sterimol/B3: 3.72425
Sterimol/B4: 4.98522	Sterimol/L: 14.9449

Surface and Volume Properties
Accessible surface: 458.434	Positive charged surface: 299.85	Negative charged surface: 158.583	Volume: 225.75
Hydrophobic surface: 288.061	Hydrophilic surface: 170.373

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

MMs00288213
ASINEX-ZINC03208109