MMsINC Database Search


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

MMsINC code: MMs00809034

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

Oc1ccccc1C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C12H15NO4/c1-7(2)10(12(16)17)13-11(15)8-5-3-4-6-9(8)14/h3-7,10,14H,1-2H3,(H,13,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7548 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.89565	SlogP: 1.2312	Reactive groups: 0

Topological Properties
Globularity: 0.0904964	Sterimol/B1: 3.26139	Sterimol/B2: 3.69311	Sterimol/B3: 3.89331
Sterimol/B4: 4.32682	Sterimol/L: 13.446

Surface and Volume Properties
Accessible surface: 447.197	Positive charged surface: 272.466	Negative charged surface: 174.73	Volume: 224.5
Hydrophobic surface: 264.443	Hydrophilic surface: 182.754

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00809035
CHEMBRIDGE-ZINC04892429