MMsINC Database Search


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

MMsINC code: MMs00845430

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O=C1c2c(N(C1)C(=O)C)cccc2

InChI:

InChI=1/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2715 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.94209	SlogP: 1.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0243734	Sterimol/B1: 2.37583	Sterimol/B2: 2.51315	Sterimol/B3: 3.31945
Sterimol/B4: 5.56911	Sterimol/L: 11.2037

Surface and Volume Properties
Accessible surface: 357.697	Positive charged surface: 205.53	Negative charged surface: 152.167	Volume: 165.625
Hydrophobic surface: 266.757	Hydrophilic surface: 90.94

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.