MMsINC Database Search


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

MMsINC code: MMs03291915

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

Oc1ccc2c(cccc2)c1\C=C(\C#N)/C(OC)=O

InChI:

InChI=1/C15H11NO3/c1-19-15(18)11(9-16)8-13-12-5-3-2-4-10(12)6-7-14(13)17/h2-8,17H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1905 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -4.17532	SlogP: 2.62538	Reactive groups: 0

Topological Properties
Globularity: 0.0545262	Sterimol/B1: 3.29572	Sterimol/B2: 4.04686	Sterimol/B3: 4.41279
Sterimol/B4: 5.64593	Sterimol/L: 14.2248

Surface and Volume Properties
Accessible surface: 477.752	Positive charged surface: 282.016	Negative charged surface: 186.6	Volume: 240.5
Hydrophobic surface: 337.063	Hydrophilic surface: 140.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.