MMsINC Database Search


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

MMsINC code: MMs02191083

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O1Cc2c(COC1(C)C)c[nH+]c(C)c2[O-]

InChI:

InChI=1/C11H15NO3/c1-7-10(13)9-6-15-11(2,3)14-5-8(9)4-12-7/h4,13H,5-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3187 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.40586	SlogP: 2.26862	Reactive groups: 0

Topological Properties
Globularity: 0.119694	Sterimol/B1: 3.52299	Sterimol/B2: 3.67583	Sterimol/B3: 3.77915
Sterimol/B4: 4.96983	Sterimol/L: 11.9728

Surface and Volume Properties
Accessible surface: 406.65	Positive charged surface: 282.941	Negative charged surface: 123.709	Volume: 201
Hydrophobic surface: 256.15	Hydrophilic surface: 150.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.