MMsINC Database Search


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

MMsINC code: MMs03219763

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

Oc1ccc(cc1C(=O)C)CC(N)C(O)=O

InChI:

InChI=1/C11H13NO4/c1-6(13)8-4-7(2-3-10(8)14)5-9(12)11(15)16/h2-4,9,14H,5,12H2,1H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1927 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.05743	SlogP: 0.54917	Reactive groups: 0

Topological Properties
Globularity: 0.0656423	Sterimol/B1: 2.06981	Sterimol/B2: 2.73955	Sterimol/B3: 3.46585
Sterimol/B4: 7.2508	Sterimol/L: 12.9324

Surface and Volume Properties
Accessible surface: 425.17	Positive charged surface: 261.31	Negative charged surface: 163.86	Volume: 205.375
Hydrophobic surface: 212.358	Hydrophilic surface: 212.812

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.