MMsINC Database Search


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

MMsINC code: MMs03302490

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1cc(ccc1\C(=N/O)\c1ccccc1)C

InChI:

InChI=1/C14H13NO2/c1-10-7-8-12(13(16)9-10)14(15-17)11-5-3-2-4-6-11/h2-9,16-17H,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6507 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.38488	SlogP: 2.92722	Reactive groups: 0

Topological Properties
Globularity: 0.039729	Sterimol/B1: 2.59229	Sterimol/B2: 3.04288	Sterimol/B3: 3.31227
Sterimol/B4: 6.17414	Sterimol/L: 13.2555

Surface and Volume Properties
Accessible surface: 441.229	Positive charged surface: 265.817	Negative charged surface: 175.412	Volume: 223.25
Hydrophobic surface: 339.761	Hydrophilic surface: 101.468

Pharmacophoric Properties
Hydrogen bond donors: 2	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.