MMsINC Database Search


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MMsINC code: MMs00700546

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C1c2c(N(CC(=O)Nc3cc(ccc3)C)C1=O)cccc2

InChI:

InChI=1/C17H14N2O3/c1-11-5-4-6-12(9-11)18-15(20)10-19-14-8-3-2-7-13(14)16(21)17(19)22/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4574 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.40508	SlogP: 2.16302	Reactive groups: 0

Topological Properties
Globularity: 0.0896936	Sterimol/B1: 3.58568	Sterimol/B2: 3.70487	Sterimol/B3: 3.93304
Sterimol/B4: 6.10735	Sterimol/L: 15.4505

Surface and Volume Properties
Accessible surface: 525.553	Positive charged surface: 289.924	Negative charged surface: 235.628	Volume: 276.625
Hydrophobic surface: 393.325	Hydrophilic surface: 132.228

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

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Ions/Tautomers related molecules: no related molecules available.