MMsINC Database Search


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

MMsINC code: MMs00004438

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8308 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.59568	SlogP: 0.81837	Reactive groups: 0

Topological Properties
Globularity: 0.157242	Sterimol/B1: 1.99073	Sterimol/B2: 3.18901	Sterimol/B3: 3.6965
Sterimol/B4: 7.57544	Sterimol/L: 11.1633

Surface and Volume Properties
Accessible surface: 417.652	Positive charged surface: 238.494	Negative charged surface: 179.159	Volume: 201.25
Hydrophobic surface: 292.404	Hydrophilic surface: 125.248

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00004439
ACROSORGANICS-ZINC00135391