MMsINC Database Search


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

MMsINC code: MMs03684305

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C(=O)c1ccc[n+]([O-])c1)CC(C)C

InChI:

InChI=1/C10H13NO3/c1-8(2)7-14-10(12)9-4-3-5-11(13)6-9/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8063 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.57251	SlogP: 1.1328	Reactive groups: 0

Topological Properties
Globularity: 0.0394941	Sterimol/B1: 2.42796	Sterimol/B2: 3.29714	Sterimol/B3: 3.56999
Sterimol/B4: 5.2192	Sterimol/L: 13.4032

Surface and Volume Properties
Accessible surface: 416.405	Positive charged surface: 231.421	Negative charged surface: 184.984	Volume: 192.75
Hydrophobic surface: 290.988	Hydrophilic surface: 125.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.