MMsINC Database Search


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

MMsINC code: MMs00831398

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(OC)=O

InChI:

InChI=1/C11H11NO3/c1-14-8-3-4-9-7(5-8)6-10(12-9)11(13)15-2/h3-6,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2365 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.25981	SlogP: 1.9631	Reactive groups: 0

Topological Properties
Globularity: 0.0090526	Sterimol/B1: 2.37402	Sterimol/B2: 2.37654	Sterimol/B3: 3.80226
Sterimol/B4: 4.09253	Sterimol/L: 15.0498

Surface and Volume Properties
Accessible surface: 422.409	Positive charged surface: 292.153	Negative charged surface: 124.315	Volume: 194.875
Hydrophobic surface: 338.688	Hydrophilic surface: 83.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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.