MMsINC Database Search


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

MMsINC code: MMs00363392

Type: Neutral
Formula: C₂₀H₁₃NO₃

SMILES:

O1N=C(\C(=C\c2c3c(ccc2O)cccc3)\C1=O)c1ccccc1

InChI:

InChI=1/C20H13NO3/c22-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(21-24-20(17)23)14-7-2-1-3-8-14/h1-12,22H/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.868 kcal/mol

Physical Properties
Molecular Weight: 315.328 g/mol	logS: -6.57294	SlogP: 3.8899	Reactive groups: 0

Topological Properties
Globularity: 0.0744816	Sterimol/B1: 2.47516	Sterimol/B2: 3.58792	Sterimol/B3: 4.80777
Sterimol/B4: 6.07214	Sterimol/L: 15.2379

Surface and Volume Properties
Accessible surface: 529.774	Positive charged surface: 261.268	Negative charged surface: 258.782	Volume: 295.625
Hydrophobic surface: 424.218	Hydrophilic surface: 105.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.