MMsINC Database Search


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MMsINC code: MMs02253530

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1c2c(N(C1=O)c1ccccc1C)c(ccc2)C

InChI:

InChI=1/C16H13NO2/c1-10-6-3-4-9-13(10)17-14-11(2)7-5-8-12(14)15(18)16(17)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.366 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.07953	SlogP: 3.16444	Reactive groups: 0

Topological Properties
Globularity: 0.230534	Sterimol/B1: 2.33198	Sterimol/B2: 4.07759	Sterimol/B3: 5.52977
Sterimol/B4: 6.04676	Sterimol/L: 12.5158

Surface and Volume Properties
Accessible surface: 442.519	Positive charged surface: 230.329	Negative charged surface: 212.19	Volume: 242.375
Hydrophobic surface: 357.928	Hydrophilic surface: 84.591

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

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Ions/Tautomers related molecules: no related molecules available.