MMsINC Database Search


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

MMsINC code: MMs00021469

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

O(C(=O)C)c1c2ncccc2ccc1

InChI:

InChI=1/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8938 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.32694	SlogP: 2.1601	Reactive groups: 0

Topological Properties
Globularity: 0.0361396	Sterimol/B1: 2.64375	Sterimol/B2: 3.08179	Sterimol/B3: 4.24389
Sterimol/B4: 5.74594	Sterimol/L: 11.4002

Surface and Volume Properties
Accessible surface: 389.503	Positive charged surface: 228.767	Negative charged surface: 155.172	Volume: 177.25
Hydrophobic surface: 336.471	Hydrophilic surface: 53.032

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.