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MMsINC code: MMs02521130

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C11H15NO3/c1-3-15-9-6-4-8(5-7-9)11(2,12)10(13)14/h4-7H,3,12H2,1-2H3,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6175 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.75044	SlogP: 1.6553	Reactive groups: 0

Topological Properties
Globularity: 0.0863493	Sterimol/B1: 3.45961	Sterimol/B2: 3.70063	Sterimol/B3: 3.76814
Sterimol/B4: 4.12179	Sterimol/L: 13.596

Surface and Volume Properties
Accessible surface: 431.18	Positive charged surface: 278.024	Negative charged surface: 153.156	Volume: 205
Hydrophobic surface: 255.695	Hydrophilic surface: 175.485

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

MMs02521131
NIH-ZINC00288937