MMsINC Database Search


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

MMsINC code: MMs00482568

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(Cc1ccccc1)C(=O)NCCCC(O)=O

InChI:

InChI=1/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.857362 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.68736	SlogP: 2.044	Reactive groups: 0

Topological Properties
Globularity: 0.0491113	Sterimol/B1: 2.6921	Sterimol/B2: 3.61705	Sterimol/B3: 3.62033
Sterimol/B4: 4.88552	Sterimol/L: 17.5565

Surface and Volume Properties
Accessible surface: 496.568	Positive charged surface: 315.92	Negative charged surface: 180.647	Volume: 227.625
Hydrophobic surface: 326.439	Hydrophilic surface: 170.129

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

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

MMs00482569
BACHEM-ZINC01709615