MMsINC Database Search


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

MMsINC code: MMs03945195

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)C(N(C(=O)C)C)c1ccccc1

InChI:

InChI=1/C11H13NO3/c1-8(13)12(2)10(11(14)15)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9462 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.42822	SlogP: 1.3861	Reactive groups: 0

Topological Properties
Globularity: 0.286451	Sterimol/B1: 2.16069	Sterimol/B2: 3.33426	Sterimol/B3: 4.21102
Sterimol/B4: 6.48593	Sterimol/L: 11.4908

Surface and Volume Properties
Accessible surface: 403.138	Positive charged surface: 239.034	Negative charged surface: 164.103	Volume: 197.125
Hydrophobic surface: 283.644	Hydrophilic surface: 119.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03945196
TIMTEC-ZINC00047532