MMsINC Database Search


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

MMsINC code: MMs01265701

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1cc(cc(OC)c1C)C(=O)N

InChI:

InChI=1/C10H13NO3/c1-6-8(13-2)4-7(10(11)12)5-9(6)14-3/h4-5H,1-3H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5196 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.89823	SlogP: 1.11112	Reactive groups: 0

Topological Properties
Globularity: 0.0304466	Sterimol/B1: 2.10233	Sterimol/B2: 2.38619	Sterimol/B3: 2.51225
Sterimol/B4: 8.13452	Sterimol/L: 11.4311

Surface and Volume Properties
Accessible surface: 401.425	Positive charged surface: 307.519	Negative charged surface: 93.9054	Volume: 187.625
Hydrophobic surface: 292.371	Hydrophilic surface: 109.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.