MMsINC Database Search


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MMsINC code: MMs00066748

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)C)C1=O)cccc2

InChI:

InChI=1/C17H13NO3/c1-11-6-8-13(9-7-11)18-16(19)14-10-12-4-2-3-5-15(12)21-17(14)20/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2511 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -5.25094	SlogP: 2.93612	Reactive groups: 0

Topological Properties
Globularity: 0.014513	Sterimol/B1: 2.60179	Sterimol/B2: 2.67754	Sterimol/B3: 3.41034
Sterimol/B4: 4.67067	Sterimol/L: 17.4452

Surface and Volume Properties
Accessible surface: 513.357	Positive charged surface: 277.558	Negative charged surface: 235.799	Volume: 263.875
Hydrophobic surface: 424.681	Hydrophilic surface: 88.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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.