MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03040631

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C11H15NO3/c1-7-5-8(3-4-10(7)15-2)6-9(12)11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.926 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.31796	SlogP: 0.95799	Reactive groups: 0

Topological Properties
Globularity: 0.0607355	Sterimol/B1: 2.17307	Sterimol/B2: 2.92604	Sterimol/B3: 3.30627
Sterimol/B4: 6.08896	Sterimol/L: 13.7972

Surface and Volume Properties
Accessible surface: 431.044	Positive charged surface: 304.874	Negative charged surface: 126.17	Volume: 205
Hydrophobic surface: 288.077	Hydrophilic surface: 142.967

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.