MMsINC Database Search


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

MMsINC code: MMs00080105

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O1c2c(C=C(C(=O)Nc3ccccc3C)C1=O)cccc2

InChI:

InChI=1/C17H13NO3/c1-11-6-2-4-8-14(11)18-16(19)13-10-12-7-3-5-9-15(12)21-17(13)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)=80.4358 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.93749	SlogP: 2.93612	Reactive groups: 0

Topological Properties
Globularity: 0.0162577	Sterimol/B1: 2.08531	Sterimol/B2: 2.16674	Sterimol/B3: 3.17959
Sterimol/B4: 6.58263	Sterimol/L: 16.2928

Surface and Volume Properties
Accessible surface: 498.624	Positive charged surface: 271.48	Negative charged surface: 227.144	Volume: 263
Hydrophobic surface: 417.991	Hydrophilic surface: 80.633

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.