MMsINC Database Search


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

MMsINC code: MMs00330160

Type: Tautomer
Formula: C₂₀H₁₅NO₄

SMILES:

O(CC)c1cc2c(cc1)C(O)=C(C2=O)C=1Nc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C20H15NO4/c1-2-25-11-7-8-12-14(9-11)20(24)18(19(12)23)16-10-17(22)13-5-3-4-6-15(13)21-16/h3-10,23H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1335 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -4.99519	SlogP: 3.743	Reactive groups: 1

Topological Properties
Globularity: 0.00335804	Sterimol/B1: 2.37465	Sterimol/B2: 2.37584	Sterimol/B3: 4.40193
Sterimol/B4: 4.70349	Sterimol/L: 19.647

Surface and Volume Properties
Accessible surface: 571.56	Positive charged surface: 337.908	Negative charged surface: 233.652	Volume: 309
Hydrophobic surface: 423.392	Hydrophilic surface: 148.168

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs00330158
ASINEX-ZINC04385452