MMsINC Database Search


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MMsINC code: MMs02652633

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O1c2c(ccc(Nc3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C16H13NO2/c1-11-9-16(18)19-15-10-13(7-8-14(11)15)17-12-5-3-2-4-6-12/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7644 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.72172	SlogP: 3.7525	Reactive groups: 0

Topological Properties
Globularity: 0.0448865	Sterimol/B1: 2.86648	Sterimol/B2: 3.24341	Sterimol/B3: 3.8189
Sterimol/B4: 5.98537	Sterimol/L: 14.6212

Surface and Volume Properties
Accessible surface: 471.762	Positive charged surface: 260.86	Negative charged surface: 210.902	Volume: 244.75
Hydrophobic surface: 386.273	Hydrophilic surface: 85.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.