MMsINC Database Search


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

MMsINC code: MMs00597312

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O(C(=O)c1c2[nH]cc(c2ccc1)C=O)C

InChI:

InChI=1/C11H9NO3/c1-15-11(14)9-4-2-3-8-7(6-13)5-12-10(8)9/h2-6,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8269 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.06262	SlogP: 1.767	Reactive groups: 1

Topological Properties
Globularity: 0.0077992	Sterimol/B1: 2.37389	Sterimol/B2: 2.3765	Sterimol/B3: 3.85587
Sterimol/B4: 5.47094	Sterimol/L: 13.4214

Surface and Volume Properties
Accessible surface: 397.667	Positive charged surface: 246.564	Negative charged surface: 145.147	Volume: 186.375
Hydrophobic surface: 257.912	Hydrophilic surface: 139.755

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.