MMsINC Database Search


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

MMsINC code: MMs00067423

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-8(2)16-10-5-3-9(4-6-10)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1497 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.63236	SlogP: 2.0438	Reactive groups: 0

Topological Properties
Globularity: 0.0812339	Sterimol/B1: 3.46331	Sterimol/B2: 3.62055	Sterimol/B3: 3.79929
Sterimol/B4: 3.99121	Sterimol/L: 15.0439

Surface and Volume Properties
Accessible surface: 462.817	Positive charged surface: 305.374	Negative charged surface: 157.443	Volume: 222.375
Hydrophobic surface: 273.376	Hydrophilic surface: 189.441

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.