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MMsINC code: MMs00000549

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4537 kcal/mol

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

Topological Properties
Globularity: 0.103846	Sterimol/B1: 2.97567	Sterimol/B2: 3.76971	Sterimol/B3: 3.89497
Sterimol/B4: 5.7988	Sterimol/L: 12.0479

Surface and Volume Properties
Accessible surface: 431.545	Positive charged surface: 285.61	Negative charged surface: 145.935	Volume: 206.375
Hydrophobic surface: 274.236	Hydrophilic surface: 157.309

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

MMs00000550
ACDBLOCKS-ZINC02533952