MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01730916

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(=O)C)c(nc12)C

InChI:

InChI=1/C16H13NO3/c1-8-4-5-14-12(6-8)15(19)13-7-11(10(3)18)9(2)17-16(13)20-14/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3376 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.15934	SlogP: 3.23774	Reactive groups: 0

Topological Properties
Globularity: 0.0134475	Sterimol/B1: 2.54777	Sterimol/B2: 2.63148	Sterimol/B3: 3.21079
Sterimol/B4: 5.58163	Sterimol/L: 14.8908

Surface and Volume Properties
Accessible surface: 479.271	Positive charged surface: 278.639	Negative charged surface: 200.632	Volume: 250.125
Hydrophobic surface: 387.791	Hydrophilic surface: 91.48

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.