MMsINC Database Search


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

MMsINC code: MMs02301684

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)C1NC(CC1)C(O)=O

InChI:

InChI=1/C12H15NO3/c1-16-9-4-2-8(3-5-9)10-6-7-11(13-10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.246 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.72398	SlogP: 1.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0823536	Sterimol/B1: 2.22199	Sterimol/B2: 3.51703	Sterimol/B3: 3.71673
Sterimol/B4: 5.151	Sterimol/L: 14.9931

Surface and Volume Properties
Accessible surface: 443.569	Positive charged surface: 310.364	Negative charged surface: 133.205	Volume: 215.125
Hydrophobic surface: 324.623	Hydrophilic surface: 118.946

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.