MMsINC Database Search


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

MMsINC code: MMs00455725

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-5-9(3)7-10/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0918 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.99197	SlogP: 0.49932	Reactive groups: 0

Topological Properties
Globularity: 0.0486481	Sterimol/B1: 2.49873	Sterimol/B2: 3.0312	Sterimol/B3: 3.3103
Sterimol/B4: 5.97344	Sterimol/L: 13.8754

Surface and Volume Properties
Accessible surface: 461.839	Positive charged surface: 262.447	Negative charged surface: 199.391	Volume: 234.75
Hydrophobic surface: 322.245	Hydrophilic surface: 139.594

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:

Parent related molecule:

MMs00455724
AURORAFEINCHEMIE-ZINC03220750