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MMsINC code: MMs03039115

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C11H15NO3/c1-3-11(12,10(13)14)8-4-6-9(15-2)7-5-8/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)=73.598 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.625	SlogP: 1.6553	Reactive groups: 0

Topological Properties
Globularity: 0.124693	Sterimol/B1: 2.39639	Sterimol/B2: 2.44168	Sterimol/B3: 4.95469
Sterimol/B4: 5.06223	Sterimol/L: 12.8678

Surface and Volume Properties
Accessible surface: 413.159	Positive charged surface: 285.128	Negative charged surface: 128.031	Volume: 204.375
Hydrophobic surface: 269.534	Hydrophilic surface: 143.625

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

MMs03039116
PUBCHEM-ZINC03677016