MMsINC Database Search


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

MMsINC code: MMs00288214

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-3-8-16-10-6-4-9(5-7-10)12(2,13)11(14)15/h4-7H,3,8,13H2,1-2H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5992 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.95221	SlogP: 2.0454	Reactive groups: 0

Topological Properties
Globularity: 0.0670647	Sterimol/B1: 3.07109	Sterimol/B2: 3.49367	Sterimol/B3: 3.77321
Sterimol/B4: 5.00077	Sterimol/L: 14.9396

Surface and Volume Properties
Accessible surface: 461.541	Positive charged surface: 303.286	Negative charged surface: 158.255	Volume: 224.25
Hydrophobic surface: 287.069	Hydrophilic surface: 174.472

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

MMs00288215
ASINEX-ZINC03208111