MMsINC Database Search


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

MMsINC code: MMs03416993

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

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

InChI:

InChI=1/C11H9NO3/c1-2-12-10(14)8-6-4-3-5-7(8)9(13)11(12)15/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6745 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.59329	SlogP: 0.8716	Reactive groups: 0

Topological Properties
Globularity: 0.0488972	Sterimol/B1: 2.06216	Sterimol/B2: 3.42683	Sterimol/B3: 3.62471
Sterimol/B4: 5.22316	Sterimol/L: 12.1642

Surface and Volume Properties
Accessible surface: 375.03	Positive charged surface: 205.409	Negative charged surface: 169.62	Volume: 182.875
Hydrophobic surface: 248.9	Hydrophilic surface: 126.13

Pharmacophoric Properties
Hydrogen bond donors: 0	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.