MMsINC Database Search


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

MMsINC code: MMs01744162

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O1c2c(ccc(NC(=O)C(C)=C)c2)C(=CC1=O)C

InChI:

InChI=1/C14H13NO3/c1-8(2)14(17)15-10-4-5-11-9(3)6-13(16)18-12(11)7-10/h4-7H,1H2,2-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9324 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.81667	SlogP: 2.5235	Reactive groups: 0

Topological Properties
Globularity: 0.020017	Sterimol/B1: 2.4373	Sterimol/B2: 2.70952	Sterimol/B3: 2.99078
Sterimol/B4: 6.40121	Sterimol/L: 14.5816

Surface and Volume Properties
Accessible surface: 463.771	Positive charged surface: 248.817	Negative charged surface: 214.954	Volume: 230.875
Hydrophobic surface: 325.098	Hydrophilic surface: 138.673

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.