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MMsINC code: MMs00396348

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC(=O)c1n(C=C)c(cc1)-c1ccccc1

InChI:

InChI=1/C13H11NO2/c1-2-14-11(8-9-12(14)13(15)16)10-6-4-3-5-7-10/h2-9H,1H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1746 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.50259	SlogP: 2.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0241381	Sterimol/B1: 2.34972	Sterimol/B2: 2.54584	Sterimol/B3: 3.15664
Sterimol/B4: 6.63694	Sterimol/L: 12.7872

Surface and Volume Properties
Accessible surface: 414.213	Positive charged surface: 220.009	Negative charged surface: 194.203	Volume: 210.25
Hydrophobic surface: 297.757	Hydrophilic surface: 116.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00396349
ASINEX-ZINC04892368