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MMsINC code: MMs00001958

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1C(N)C(O)=O)C

InChI:

InChI=1/C11H15NO3/c1-3-15-9-5-4-7(2)6-8(9)10(12)11(13)14/h4-6,10H,3,12H2,1-2H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0877 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.89715	SlogP: 1.57362	Reactive groups: 0

Topological Properties
Globularity: 0.107097	Sterimol/B1: 3.00166	Sterimol/B2: 3.66204	Sterimol/B3: 3.81117
Sterimol/B4: 5.82339	Sterimol/L: 12.0777

Surface and Volume Properties
Accessible surface: 428.457	Positive charged surface: 282.976	Negative charged surface: 145.481	Volume: 206.5
Hydrophobic surface: 271.9	Hydrophilic surface: 156.557

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

MMs00001959
ACDBLOCKS-ZINC04234478