MMsINC Database Search


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

MMsINC code: MMs01290617

Type: Neutral
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(CC(=O)[O-])c1ccccc1)C(C)C

InChI:

InChI=1/C13H17NO3/c1-9(2)13(17)14-11(8-12(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2053 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.08012	SlogP: 0.7354	Reactive groups: 0

Topological Properties
Globularity: 0.147898	Sterimol/B1: 3.27129	Sterimol/B2: 4.08345	Sterimol/B3: 4.54321
Sterimol/B4: 6.18986	Sterimol/L: 12.3224

Surface and Volume Properties
Accessible surface: 462.32	Positive charged surface: 270.806	Negative charged surface: 191.514	Volume: 232.75
Hydrophobic surface: 321.393	Hydrophilic surface: 140.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01290618
ENAMINE-ZINC03121463