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MMsINC code: MMs00001962

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C11H15NO3/c1-7(2)15-9-5-3-8(4-6-9)10(12)11(13)14/h3-7,10H,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)=65.3526 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.75044	SlogP: 1.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0937811	Sterimol/B1: 2.67426	Sterimol/B2: 3.26269	Sterimol/B3: 3.86772
Sterimol/B4: 4.2677	Sterimol/L: 12.411

Surface and Volume Properties
Accessible surface: 434.606	Positive charged surface: 276.178	Negative charged surface: 158.428	Volume: 206.375
Hydrophobic surface: 247.015	Hydrophilic surface: 187.591

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

MMs00001963
ACDBLOCKS-ZINC04234480